N4-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 564191
• 分子式: C15H22ClN7O
• 平均质量: 351.83448
• 单一同位素质量: 351.15743604
• SMILES: n1(nc(c(c1C)Cl)C)CCNc1nc(nc(c1)N1CCOCC1)N
• Canonical SMILES: Nc1nc(NCCn2nc(c(c2C)Cl)C)cc(n1)N1CCOCC1
• InChI: InChI=1S/C15H22ClN7O/c1-10-14(16)11(2)23(21-10)4-3-18-12-9-13(20-15(17)19-12)22-5-7-24-8-6-22/h9H,3-8H2,1-2H3,(H3,17,18,19,20)
• InChIKey: QDWQDIMGMWISEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047447
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.24996491
• LogD (pH = 7.4): 1.4806174
• Log P: 1.6153892
• 摩尔折射率: 109.231 cm^3
• 极化性: 34.792915 Å^3
• 极化表面积: 94.12 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: 2
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5