1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 733994
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(c2c(nc1C)nccc2)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C16H22N6O/c1-11-20-15-13(5-2-6-18-15)16(21-11)19-7-9-22-8-3-4-12(10-22)14(17)23/h2,5-6,12H,3-4,7-10H2,1H3,(H2,17,23)(H,18,19,20,21)
• InChIKey: OWXAVRFYUMUZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.075285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.412706
• LogD (pH = 7.4): -0.6781495
• Log P: 0.6923348
• 摩尔折射率: 91.4173 cm^3
• 极化性: 34.1264 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -3.03
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5