N-methyl-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 620076
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)NC)CC1)Cc1ncccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-22-19-14-17(5-9-24-19)21(28)26-11-6-16(7-12-26)20-25-10-13-27(20)15-18-4-2-3-8-23-18/h2-5,8-10,13-14,16H,6-7,11-12,15H2,1H3,(H,22,24)
• InChIKey: QPLHGKRZCPFQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36364204
• LogD (pH = 7.4): 1.1768907
• Log P: 1.207047
• 摩尔折射率: 109.3021 cm^3
• 极化性: 40.590237 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.21
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5