N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 556369
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc3CCCc3[nH]c2=O)nc2c1CCCC2
• InChI: InChI=1S/C20H24N4O2/c1-12-14-6-2-3-7-17(14)23-18(22-12)9-10-21-19(25)15-11-13-5-4-8-16(13)24-20(15)26/h11H,2-10H2,1H3,(H,21,25)(H,24,26)
• InChIKey: OFMQUDRZFDWJSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5523297
• LogD (pH = 7.4): 1.5525614
• Log P: 1.5526739
• 摩尔折射率: 100.7983 cm^3
• 极化性: 37.5279 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: 1.48
• LOG S: -3.03
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4