6-(4-{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: 819936
• 分子式: C17H24N10
• 平均质量: 368.43946
• 单一同位素质量: 368.21854082
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)N)N)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H24N10/c1-11-20-5-8-27(11)10-15-23-24-16(25(15)2)12-3-6-26(7-4-12)14-9-13(18)21-17(19)22-14/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H4,18,19,21,22)
• InChIKey: NPXNNLWUORTJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{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-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-(4-{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: 17.082485
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5481431
• LogD (pH = 7.4): -0.4726338
• Log P: -0.06893988
• 摩尔折射率: 107.6611 cm^3
• 极化性: 37.626366 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: -0.58
• LOG S: -2.7
• 极化表面积: 129.59 Å^2
• 可自由旋转的化学键: 4