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

• ChemBase编号: 397307
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc2CCCc2[nH]c1=O)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3/c1-23(10-16-20-15-7-3-2-6-12(15)17(24)22-16)19(26)13-9-11-5-4-8-14(11)21-18(13)25/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,21,25)(H,20,22,24)
• InChIKey: XLFZFFPQDOFHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22304194
• LogD (pH = 7.4): 0.22129747
• Log P: 0.22351451
• 摩尔折射率: 99.3889 cm^3
• 极化性: 35.74785 Å^3
• 极化表面积: 90.87 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: 0.01
• LOG S: -3.07
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3