N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 750348
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)17-10-9-13(19(27)25(17)5)18(26)22-15-7-6-8-16-14(15)11-21-20(23-16)24(3)4/h9-12,15H,6-8H2,1-5H3,(H,22,26)
• InChIKey: OFOLSPVQODISMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.571467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.777413
• LogD (pH = 7.4): 1.7844926
• Log P: 1.7845839
• 摩尔折射率: 107.9594 cm^3
• 极化性: 39.548523 Å^3
• 极化表面积: 78.43 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: 1.76
• LOG S: -3.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4