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

• ChemBase编号: 650663
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H25N9/c1-13-10-16(23-19(20)22-13)27-7-4-14(5-8-27)18-25-24-17(28(18)15-2-3-15)11-26-9-6-21-12-26/h6,9-10,12,14-15H,2-5,7-8,11H2,1H3,(H2,20,22,23)
• InChIKey: BGYCLDFRBODLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-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): -1.7294054
• LogD (pH = 7.4): -0.1294413
• Log P: 0.6393985
• 摩尔折射率: 110.0092 cm^3
• 极化性: 39.424435 Å^3
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.44
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5