1-(2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 673062
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H29N5O3/c1-14(21-11-9-20(2)10-12-21)15-3-6-22(7-4-15)17(25)13-23-8-5-16(24)19-18(23)26/h5,8,14-15H,3-4,6-7,9-13H2,1-2H3,(H,19,24,26)
• InChIKey: SCYNYYLTKSVPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.886671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.096535
• LogD (pH = 7.4): -2.6835308
• Log P: -1.2819173
• 摩尔折射率: 99.3042 cm^3
• 极化性: 38.167683 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.23
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4