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

• ChemBase编号: 702333
• 分子式: C17H24N10
• 平均质量: 368.43946
• 单一同位素质量: 368.21854082
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nc(nc(c2)N)N)CCC1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H24N10/c1-11-20-5-7-26(11)10-15-23-24-16(25(15)2)12-4-3-6-27(9-12)14-8-13(18)21-17(19)22-14/h5,7-8,12H,3-4,6,9-10H2,1-2H3,(H4,18,19,21,22)
• InChIKey: PKNXUTPWVFHUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.081503
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.389784
• LogD (pH = 7.4): -0.3155697
• Log P: 0.08696758
• 摩尔折射率: 107.5071 cm^3
• 极化性: 37.62606 Å^3
• 极化表面积: 129.59 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: 2
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 129.59 Å^2
• 可自由旋转的化学键: 4