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

• ChemBase编号: 544120
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nc(nc(c2)C)N)CCC1)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H25N9/c1-12-9-15(22-18(19)21-12)27-7-4-5-14(10-27)17-24-23-16(25(17)3)11-26-8-6-20-13(26)2/h6,8-9,14H,4-5,7,10-11H2,1-3H3,(H2,19,21,22)
• InChIKey: ROJAJPMXQZLQEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.021748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3943365
• LogD (pH = 7.4): -0.47296888
• Log P: 0.45280617
• 摩尔折射率: 107.0847 cm^3
• 极化性: 38.233494 Å^3
• 极化表面积: 103.57 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: 0.33
• LOG S: -3.47
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4