N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 565372
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC(c1ncccc1C)C1CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C20H20N4O2/c1-12-4-3-9-21-17(12)18(13-5-6-13)23-19(25)14-7-8-15-16(10-14)22-11-24(2)20(15)26/h3-4,7-11,13,18H,5-6H2,1-2H3,(H,23,25)
• InChIKey: OXOSHKBDQMYNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.070239
• LogD (pH = 7.4): 2.116339
• Log P: 2.1169617
• 摩尔折射率: 100.4332 cm^3
• 极化性: 36.757042 Å^3
• 极化表面积: 74.66 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: 1.1
• LOG S: -1.38
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4