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

• ChemBase编号: 750980
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC2CC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NCC1CC1
• InChI: InChI=1S/C20H27N5O/c26-20(17-7-8-19(22-15-17)21-14-16-5-6-16)25-12-2-1-4-18(25)9-13-24-11-3-10-23-24/h3,7-8,10-11,15-16,18H,1-2,4-6,9,12-14H2,(H,21,22)
• InChIKey: SXRIVAPYCHIFDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9733771
• LogD (pH = 7.4): 2.0991676
• Log P: 2.1010525
• 摩尔折射率: 114.8922 cm^3
• 极化性: 38.605946 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7