1,3-dimethyl-2,6-dioxo-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 508197
• 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)NCCc1n2c(=NCCC2)sc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2csc3=NCCCn23)n(c(=O)n1C)C
• InChI: InChI=1S/C15H19N5O3S/c1-18-11(8-12(21)19(2)15(18)23)13(22)16-6-4-10-9-24-14-17-5-3-7-20(10)14/h8-9H,3-7H2,1-2H3,(H,16,22)
• InChIKey: MQIHCQXIEUPXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidine-4-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5473268
• LogD (pH = 7.4): -1.2961661
• Log P: -1.1799549
• 摩尔折射率: 93.8302 cm^3
• 极化性: 34.35799 Å^3
• 极化表面积: 85.32 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: 0.66
• LOG S: -2.31
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 4