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

• ChemBase编号: 700134
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H27N5O/c26-20(17-5-6-19(21-15-17)23-18-3-1-4-18)24-12-7-16(8-13-24)9-14-25-11-2-10-22-25/h2,5-6,10-11,15-16,18H,1,3-4,7-9,12-14H2,(H,21,23)
• InChIKey: GHDQUHXVAVGNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-cyclobutyl-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-cyclobutyl-5-({4-[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): 1.9754875
• LogD (pH = 7.4): 2.0941317
• Log P: 2.095893
• 摩尔折射率: 115.0128 cm^3
• 极化性: 38.52658 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6