7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 479460
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(nc3c(c1)CCC3)OC)CC2)C(=O)N
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H19N5O3/c1-25-16-11(7-10-3-2-4-12(10)20-16)17(24)21-5-6-22-13(15(18)23)8-19-14(22)9-21/h7-8H,2-6,9H2,1H3,(H2,18,23)
• InChIKey: XQBQBNQDKYAUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15513378
• LogD (pH = 7.4): -0.12646413
• Log P: -0.12608433
• 摩尔折射率: 90.785 cm^3
• 极化性: 33.56068 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.49
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3