N-methyl-N-(3-methylbutyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 768746
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CCC(C)C)C)cc1
• Canonical SMILES: CC(CCN(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)7-12-24(3)20-6-5-19(15-22-20)21(27)25-13-8-18(9-14-25)16-26-11-4-10-23-26/h4-6,10-11,15,17-18H,7-9,12-14,16H2,1-3H3
• InChIKey: OQTNGEUMSLGACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-methylbutyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-(3-methylbutyl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-(3-methylbutyl)-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9713924
• LogD (pH = 7.4): 3.0640004
• Log P: 3.0653286
• 摩尔折射率: 121.1796 cm^3
• 极化性: 41.093285 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.95
• LOG S: -5.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6