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

• ChemBase编号: 609758
• 分子式: C16H22N10
• 平均质量: 354.41288
• 单一同位素质量: 354.20289075
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)N)N)CCC1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1
• InChI: InChI=1S/C16H22N10/c1-24-14(9-25-6-4-19-10-25)22-23-15(24)11-3-2-5-26(8-11)13-7-12(17)20-16(18)21-13/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H4,17,18,20,21)
• InChIKey: QNCUPMQPCVGGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-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): -2.0332365
• LogD (pH = 7.4): -0.277041
• Log P: -0.03609715
• 摩尔折射率: 103.0664 cm^3
• 极化性: 35.868484 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: -0.63
• LOG S: -2.56
• 极化表面积: 129.59 Å^2
• 可自由旋转的化学键: 4