5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 471739
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H26N6O/c29-22(27-13-6-18(7-14-27)8-15-28-12-1-9-26-28)20-2-3-21(25-17-20)24-16-19-4-10-23-11-5-19/h1-5,9-12,17-18H,6-8,13-16H2,(H,24,25)
• InChIKey: IEOKYMLNPFVXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(pyridin-4-ylmethyl)pyridin-2-amine
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-N-(4-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.072205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4656038
• LogD (pH = 7.4): 1.6892307
• Log P: 1.6925604
• 摩尔折射率: 125.6563 cm^3
• 极化性: 42.421337 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.29
• LOG S: -5.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7