N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 631320
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C1(C(=O)Nc2n3c(nc2)CCCC3)(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H19N5O/c21-14(15(4-5-15)10-19-8-6-16-11-19)18-13-9-17-12-3-1-2-7-20(12)13/h6,8-9,11H,1-5,7,10H2,(H,18,21)
• InChIKey: KKTYRUPYDAPODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(1H-imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.610257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35761994
• LogD (pH = 7.4): 0.7543261
• Log P: 0.8521579
• 摩尔折射率: 79.2859 cm^3
• 极化性: 29.729212 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.73
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4