N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 496909
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc3c(c2)ncn(c3=O)C)CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-8-14(2)25(23-13)11-20(6-7-20)10-21-18(26)15-4-5-16-17(9-15)22-12-24(3)19(16)27/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,26)
• InChIKey: JWHCQWQPVHQWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.951501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.147784
• LogD (pH = 7.4): 1.1511129
• Log P: 1.1511556
• 摩尔折射率: 116.3273 cm^3
• 极化性: 38.082413 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5