1-methyl-6-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 375633
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)Cn1c(=O)c3c(nc1)cccc3)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-22-15(18(20)26)8-12-6-7-23(9-16(12)22)17(25)10-24-11-21-14-5-3-2-4-13(14)19(24)27/h2-5,8,11H,6-7,9-10H2,1H3,(H2,20,26)
• InChIKey: RXIPAAMBTBBSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 1-methyl-6-[2-(4-oxoquinazolin-3-yl)acetyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 1-methyl-6-[(4-oxo-3(4H)-quinazolinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 103.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.082767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17576449
• LogD (pH = 7.4): -0.17463933
• Log P: -0.17462496
• 摩尔折射率: 101.9074 cm^3
• 极化性: 36.621098 Å^3
• 极化表面积: 101.0 Å^2