N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 605831
• 分子式: C17H28N8
• 平均质量: 344.45782
• 单一同位素质量: 344.24369294
• SMILES: n1c([nH]nc1CCNC1CCN(c2nc(nc(c2)C)CCC)CC1)N
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H28N8/c1-3-4-14-20-12(2)11-16(21-14)25-9-6-13(7-10-25)19-8-5-15-22-17(18)24-23-15/h11,13,19H,3-10H2,1-2H3,(H3,18,22,23,24)
• InChIKey: DAVHBDRIMWNZEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4619465
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3564901
• LogD (pH = 7.4): -0.01959179
• Log P: 1.9602503
• 摩尔折射率: 101.9225 cm^3
• 极化性: 37.158115 Å^3
• 极化表面积: 108.64 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: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -1.35
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 7