N-cyclobutyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 390773
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N5O/c25-19(16-5-6-18(20-13-16)22-17-3-1-4-17)23-11-7-15(8-12-23)14-24-10-2-9-21-24/h2,5-6,9-10,13,15,17H,1,3-4,7-8,11-12,14H2,(H,20,22)
• InChIKey: JGSKTRGMQNTXJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.687145 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6088734
• LogD (pH = 7.4): 1.7275168
• Log P: 1.729278
• 摩尔折射率: 110.3348 cm^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.18