2-ethyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 646399
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(c1cnc(nc1)CC)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H23N5O/c1-2-17-20-11-15(12-21-17)18(24)22-13-16(23-8-3-4-9-23)14-6-5-7-19-10-14/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,22,24)
• InChIKey: MRVDEXGBJOEKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.176718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92551434
• LogD (pH = 7.4): 0.7460581
• Log P: 1.1456773
• 摩尔折射率: 93.6347 cm^3
• 极化性: 35.520554 Å^3
• 极化表面积: 71.01 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: 1.42
• LOG S: -1.49
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6