N-methyl-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-2-amine

• ChemBase编号: 714578
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(nccc1)NC)C2)c1c[nH]nc1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H17N7O/c1-17-15-11(3-2-5-18-15)16(24)23-6-4-12-13(9-23)22-14(21-12)10-7-19-20-8-10/h2-3,5,7-8H,4,6,9H2,1H3,(H,17,18)(H,19,20)(H,21,22)
• InChIKey: ZZIJFOBLMCTLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-2-amine
• 别名: N-methyl-3-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 11.113496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19269401
• LogD (pH = 7.4): 0.51317394
• Log P: 0.51841885
• 摩尔折射率: 102.4119 cm^3
• 极化性: 33.54442 Å^3
• 极化表面积: 102.59 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: 3
• Log P: 0.8
• LOG S: -2.24
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 3