N4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 375493
• 分子式: C16H23N11
• 平均质量: 369.42752
• 单一同位素质量: 369.21378979
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)NC)N)CC1)C)Cn1ncnc1
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H23N11/c1-18-12-7-13(22-16(17)21-12)26-5-3-11(4-6-26)15-24-23-14(25(15)2)8-27-10-19-9-20-27/h7,9-11H,3-6,8H2,1-2H3,(H3,17,18,21,22)
• InChIKey: PQIXAJWNMVWNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.061209
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.6772281
• LogD (pH = 7.4): -0.4116157
• Log P: -0.25416616
• 摩尔折射率: 118.9398 cm^3
• 极化性: 36.848385 Å^3
• 极化表面积: 128.49 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: 0.59
• LOG S: -2.4
• 极化表面积: 128.49 Å^2
• 可自由旋转的化学键: 5