N-cyclopropyl-3-methyl-4-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 452178
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2c(c(=O)n(cn2)C)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C20H23N5O2/c1-12-17(13(2)24(4)22-12)10-25(15-6-7-15)19(26)14-5-8-16-18(9-14)21-11-23(3)20(16)27/h5,8-9,11,15H,6-7,10H2,1-4H3
• InChIKey: HYDMNOACWVYRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-methyl-4-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-cyclopropyl-3-methyl-4-oxo-N-[(trimethylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
• 别名: N-cyclopropyl-3-methyl-4-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1928283
• LogD (pH = 7.4): 1.195209
• Log P: 1.1952395
• 摩尔折射率: 117.1363 cm^3
• 极化性: 38.000435 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.08
• LOG S: -3.11
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4