1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 682584
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(NCc2nc([nH]n2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H26N8/c1-13-4-5-17(14(2)23-13)18-6-9-21-20(25-18)28-10-7-16(8-11-28)22-12-19-24-15(3)26-27-19/h4-6,9,16,22H,7-8,10-12H2,1-3H3,(H,24,26,27)
• InChIKey: QPLVSSRXEBOQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.056715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.61995226
• LogD (pH = 7.4): 1.4276193
• Log P: 1.6047521
• 摩尔折射率: 110.4691 cm^3
• 极化性: 42.388927 Å^3
• 极化表面积: 95.51 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: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.56
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5