N4-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase编号: 726878
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc(nc(c1)OC(C)C)N)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)NC(c1nncn1C1CCCC1)C)C
• InChI: InChI=1S/C16H25N7O/c1-10(2)24-14-8-13(20-16(17)21-14)19-11(3)15-22-18-9-23(15)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3,(H3,17,19,20,21)
• InChIKey: DHZPVTHJHYYRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-6-isopropoxypyrimidine-2,4-diamine
• 别名: N~4~-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-6-isopropoxypyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.824111
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7296488
• LogD (pH = 7.4): 1.9255744
• Log P: 2.0428605
• 摩尔折射率: 96.7345 cm^3
• 极化性: 34.656403 Å^3
• 极化表面积: 103.77 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: 2
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 6