2-(4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 353723
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(nc(cc1C)C)CC(NC1CCN(c2c(C#N)cccn2)CC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H26N6/c1-14-11-16(3)25(23-14)13-15(2)22-18-6-9-24(10-7-18)19-17(12-20)5-4-8-21-19/h4-5,8,11,15,18,22H,6-7,9-10,13H2,1-3H3
• InChIKey: BNKYWFMMBUXAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2816916
• LogD (pH = 7.4): -0.508804
• Log P: 1.9350166
• 摩尔折射率: 111.6736 cm^3
• 极化性: 37.778408 Å^3
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.32
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5