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

• ChemBase编号: 856653
• 分子式: C18H24N10
• 平均质量: 380.45016
• 单一同位素质量: 380.21854082
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)C)N)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H24N10/c1-12-8-15(23-18(19)22-12)26-6-4-13(5-7-26)17-25-24-16(28(17)14-2-3-14)9-27-11-20-10-21-27/h8,10-11,13-14H,2-7,9H2,1H3,(H2,19,22,23)
• InChIKey: JVTUFVTUPTXAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.567991
• LogD (pH = 7.4): -0.43260005
• Log P: 0.2755329
• 摩尔折射率: 120.2352 cm^3
• 极化性: 38.565662 Å^3
• 极化表面积: 116.46 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.89
• 极化表面积: 116.46 Å^2
• 可自由旋转的化学键: 5