5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 593247
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cnc(nc2)C(C)C)CC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C16H24N6/c1-12(2)15-17-8-13(9-18-15)10-22-6-4-14(5-7-22)16-20-19-11-21(16)3/h8-9,11-12,14H,4-7,10H2,1-3H3
• InChIKey: IAOPXJHXNRDMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1084777
• LogD (pH = 7.4): 0.59904563
• Log P: 1.0665009
• 摩尔折射率: 89.3954 cm^3
• 极化性: 33.041904 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.03
• LOG S: -1.72
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4