N-ethyl-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 615367
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(N2CC(C(=O)NCC)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-3-19-17(23)14-6-8-22(11-14)15-9-12(2)20-16(21-15)13-5-4-7-18-10-13/h4-5,7,9-10,14H,3,6,8,11H2,1-2H3,(H,19,23)
• InChIKey: HAXHUIKFANBPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.370619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3075718
• LogD (pH = 7.4): 1.7606361
• Log P: 1.7709622
• 摩尔折射率: 100.4045 cm^3
• 极化性: 34.187294 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: 1.46
• LOG S: -2.72
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4