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

• ChemBase编号: 394976
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H19ClN4O2/c1-10-12-4-2-3-5-14(12)22-15(21-10)6-7-19-16(23)11-8-13(18)17(24)20-9-11/h8-9H,2-7H2,1H3,(H,19,23)(H,20,24)
• InChIKey: MZMUDUSXIWXYOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.702342
• LogD (pH = 7.4): 1.6971077
• Log P: 1.7027572
• 摩尔折射率: 92.6916 cm^3
• 极化性: 34.618298 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.62
• LOG S: -2.26
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4