1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 388821
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(N2CC(C(=O)NCC)CC2)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H23N5O/c1-4-19-17(24)14-8-10-23(11-14)18-20-9-7-16(22-18)15-6-5-12(2)21-13(15)3/h5-7,9,14H,4,8,10-11H2,1-3H3,(H,19,24)
• InChIKey: RDKFFNPEYVWLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.227625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98439014
• LogD (pH = 7.4): 1.4613069
• Log P: 1.4726998
• 摩尔折射率: 93.9816 cm^3
• 极化性: 36.631184 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.25
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4