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

• ChemBase编号: 737446
• 分子式: C17H27N9
• 平均质量: 357.45658
• 单一同位素质量: 357.23894191
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(nc(c2)N)N)CCC1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H27N9/c1-24-15(11-25-6-2-3-7-25)22-23-16(24)12-5-4-8-26(10-12)14-9-13(18)20-17(19)21-14/h9,12H,2-8,10-11H2,1H3,(H4,18,19,20,21)
• InChIKey: DOIFKVQAKAGBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{3-[4-methyl-5-(pyrrolidin-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: 17.081503
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5718675
• LogD (pH = 7.4): 0.1327072
• Log P: 0.48141792
• 摩尔折射率: 106.686 cm^3
• 极化性: 37.66939 Å^3
• 极化表面积: 115.01 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: 0.34
• LOG S: -2.4
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 4