N-cyclopropyl-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 705996
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)c2cc3c(n(cn3)C)nc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc2c(c1)ncn2C)NC1CC1
• InChI: InChI=1S/C16H20N6O2/c1-21-9-19-12-6-10(7-18-14(12)21)16(24)22-5-4-17-8-13(22)15(23)20-11-2-3-11/h6-7,9,11,13,17H,2-5,8H2,1H3,(H,20,23)
• InChIKey: KAPGSLYOQQUJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.844323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.60502
• LogD (pH = 7.4): -1.1990876
• Log P: -1.0327287
• 摩尔折射率: 87.0481 cm^3
• 极化性: 33.733936 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.53
• LOG S: -1.6
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3