2-cyclopropyl-N-methyl-6-oxo-N-(quinolin-5-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 572705
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H18N4O2/c1-23(11-13-4-2-6-16-14(13)5-3-9-20-16)19(25)15-10-21-17(12-7-8-12)22-18(15)24/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22,24)
• InChIKey: AVERQLQUFVICCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-(quinolin-5-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-(quinolin-5-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-(5-quinolinylmethyl)-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.94718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.36227
• LogD (pH = 7.4): 1.369514
• Log P: 1.3804927
• 摩尔折射率: 92.9727 cm^3
• 极化性: 36.798027 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: 0.2
• LOG S: -3.12
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4