1,3-dimethyl-2,6-dioxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 709397
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(sc1)N1CCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2csc(n2)N2CCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H19N5O3S/c1-18-11(7-12(21)19(2)15(18)23)13(22)16-8-10-9-24-14(17-10)20-5-3-4-6-20/h7,9H,3-6,8H2,1-2H3,(H,16,22)
• InChIKey: DPTUOAYFRKEXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.543986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29887173
• LogD (pH = 7.4): 0.29924542
• Log P: 0.29925022
• 摩尔折射率: 90.5286 cm^3
• 极化性: 33.40497 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.79
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4