2-(4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 832128
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nnn(c1)CC1CCN(c2c(c(cc(n2)C)C)C#N)CC1)C(N)(C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C19H27N7/c1-13-9-14(2)22-18(16(13)10-20)25-7-5-15(6-8-25)11-26-12-17(23-24-26)19(3,4)21/h9,12,15H,5-8,11,21H2,1-4H3
• InChIKey: GESQLLLYMADNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(4-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3806346
• LogD (pH = 7.4): 1.1432704
• Log P: 2.4852004
• 摩尔折射率: 114.7553 cm^3
• 极化性: 38.745792 Å^3
• 极化表面积: 96.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.52
• 极化表面积: 96.65 Å^2
• 可自由旋转的化学键: 4