6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 647421
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2cc(ncn2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C17H25N7/c1-12(2)20-16-9-17(19-11-18-16)23-7-5-14(6-8-23)24-10-15(21-22-24)13-3-4-13/h9-14H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: AKDIHWLKGFNKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine
• 别名: 6-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-isopropylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9433576
• LogD (pH = 7.4): 2.2060091
• Log P: 2.3608885
• 摩尔折射率: 107.9112 cm^3
• 极化性: 34.988735 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.55
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5