N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 404476
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cnc(nc1)N1CCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C18H26N6O/c1-4-24-14(3)16(13(2)22-24)7-8-19-17(25)15-11-20-18(21-12-15)23-9-5-6-10-23/h11-12H,4-10H2,1-3H3,(H,19,25)
• InChIKey: RJSWIXCWGBZRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4430201
• LogD (pH = 7.4): 1.4453826
• Log P: 1.445413
• 摩尔折射率: 111.3738 cm^3
• 极化性: 36.378555 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6