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

• ChemBase编号: 819909
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: c1(nnn[nH]1)C(NC1CCN(c2nc(c3c(nc(cc3)C)C)ccn2)CC1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H25N9/c1-12-4-5-16(13(2)21-12)17-6-9-20-19(23-17)28-10-7-15(8-11-28)22-14(3)18-24-26-27-25-18/h4-6,9,14-15,22H,7-8,10-11H2,1-3H3,(H,24,25,26,27)
• InChIKey: AZUADDICBQHSTF-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-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[1-(1H-tetrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 3.158104
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.05856
• LogD (pH = 7.4): -0.5768053
• Log P: -0.5976486
• 摩尔折射率: 109.7377 cm^3
• 极化性: 41.60419 Å^3
• 极化表面积: 108.4 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: 7
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.5
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 5