3-methyl-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 595243
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(cs1)CNC(=O)c1cc2c(c(=O)n(cn2)C)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5O2S/c1-22-11-20-15-8-12(4-5-14(15)17(22)25)16(24)19-9-13-10-26-18(21-13)23-6-2-3-7-23/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,19,24)
• InChIKey: QYQGPBMHKXCFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6848379
• LogD (pH = 7.4): 1.685554
• Log P: 1.6855633
• 摩尔折射率: 102.5129 cm^3
• 极化性: 36.702198 Å^3
• 极化表面积: 77.9 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: -0.06
• LOG S: -3.15
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4