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

• ChemBase编号: 563744
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C18H27N7/c1-13(2)21-18-19-9-14(10-20-18)11-24-7-5-16(6-8-24)25-12-17(22-23-25)15-3-4-15/h9-10,12-13,15-16H,3-8,11H2,1-2H3,(H,19,20,21)
• InChIKey: MBQAJIMFNRTBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.473127
• LogD (pH = 7.4): 1.2248819
• Log P: 1.6841124
• 摩尔折射率: 111.3443 cm^3
• 极化性: 37.21386 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.73
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6