1-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 467893
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O4/c1-26-10-9-20-8-5-18-16(20)13-3-2-6-21(11-13)15(24)12-22-7-4-14(23)19-17(22)25/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,19,23,25)
• InChIKey: AIJPDPSYDSMIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.564946
• LogD (pH = 7.4): -0.9360657
• Log P: -0.90631723
• 摩尔折射率: 93.5441 cm^3
• 极化性: 35.572495 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.14
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 6