5-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 583660
• 分子式: C28H31N5O4S
• 平均质量: 533.64184
• 单一同位素质量: 533.2096755
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C28H31N5O4S/c1-31(19-23-16-21-4-2-3-5-25(21)38-23)18-20-6-8-22(9-7-20)37-15-14-32-10-12-33(13-11-32)27(35)24-17-29-28(36)30-26(24)34/h2-9,16-17H,10-15,18-19H2,1H3,(H2,29,30,34,36)
• InChIKey: CTIWMYMFZIHZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{4-[2-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({4-[2-(4-{[(1-benzothien-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]-1-piperazinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.200242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8043923
• LogD (pH = 7.4): 1.0251433
• Log P: 2.0131955
• 摩尔折射率: 146.541 cm^3
• 极化性: 57.52186 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.58
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 9