4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 820825
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n1c(c(C(=O)NCc2nc3c(c(n2)C)CCCC3)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H19N5O2S/c1-11-12-5-2-3-6-14(12)23-16(22-11)10-21-18(25)13-9-20-17(24-19(13)26)15-7-4-8-27-15/h4,7-9H,2-3,5-6,10H2,1H3,(H,21,25)(H,20,24,26)
• InChIKey: LDARZNRCTPSAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.663273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.818468
• LogD (pH = 7.4): 3.8183763
• Log P: 3.8186076
• 摩尔折射率: 113.7303 cm^3
• 极化性: 38.86023 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.47
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4