N-(2-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 419882
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(ncc(C(=O)NCCNC(=O)c2cnccc2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H20N6O2/c24-15(13-4-3-5-18-10-13)19-6-7-20-16(25)14-11-21-17(22-12-14)23-8-1-2-9-23/h3-5,10-12H,1-2,6-9H2,(H,19,24)(H,20,25)
• InChIKey: MIZRIPHPVZYEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03011454
• LogD (pH = 7.4): -0.025021775
• Log P: -0.02495603
• 摩尔折射率: 94.5202 cm^3
• 极化性: 34.41718 Å^3
• 极化表面积: 100.11 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: 2
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6