N-(1-hydroxybutan-2-yl)-3-methyl-4-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 834128
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1ccncc1)C(CO)CC)cc2
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1ccncc1)CO
• InChI: InChI=1S/C20H22N4O3/c1-3-16(12-25)24(11-14-6-8-21-9-7-14)19(26)15-4-5-17-18(10-15)22-13-23(2)20(17)27/h4-10,13,16,25H,3,11-12H2,1-2H3
• InChIKey: DBBKBNZKTQWBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-methyl-4-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinazoline-7-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-methyl-4-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89226943
• LogD (pH = 7.4): 1.0005826
• Log P: 1.0022063
• 摩尔折射率: 104.3587 cm^3
• 极化性: 38.19322 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.52
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6