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

• ChemBase编号: 859100
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H28N8/c1-13-11-15(21-18(19)20-13)26-9-5-14(6-10-26)17-23-22-16(24(17)2)12-25-7-3-4-8-25/h11,14H,3-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: LRUDKSRAHCJXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7397249
• LogD (pH = 7.4): -0.1873311
• Log P: 0.691349
• 摩尔折射率: 106.4176 cm^3
• 极化性: 38.283813 Å^3
• 极化表面积: 88.99 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: 1
• Log P: 1.19
• LOG S: -1.81
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4