N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 435493
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H28N6O/c1-27(18-19-6-4-11-24-16-19)22-9-8-20(17-25-22)23(30)29-14-3-2-7-21(29)10-15-28-13-5-12-26-28/h4-6,8-9,11-13,16-17,21H,2-3,7,10,14-15,18H2,1H3
• InChIKey: JMOQVGRPWBOCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3054194
• LogD (pH = 7.4): 2.4603453
• Log P: 2.4625418
• 摩尔折射率: 129.6407 cm^3
• 极化性: 44.341305 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7