5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 625505
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H17ClN4O2/c1-9-11-4-2-3-5-13(11)21-14(20-9)8-19-15(22)10-6-12(17)16(23)18-7-10/h6-7H,2-5,8H2,1H3,(H,18,23)(H,19,22)
• InChIKey: QMKZPUMQQYDCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5117681
• LogD (pH = 7.4): 1.5063254
• Log P: 1.5119768
• 摩尔折射率: 87.9922 cm^3
• 极化性: 32.78673 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3