2-({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)pyridine-3-carboxamide

• ChemBase编号: 365036
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(c(cn1)C(Nc1c(C(=O)N)cccn1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C20H28N6O/c1-14(24-19-16(18(21)27)9-8-10-22-19)17-13-23-20(25-15(17)2)26-11-6-4-3-5-7-12-26/h8-10,13-14H,3-7,11-12H2,1-2H3,(H2,21,27)(H,22,24)
• InChIKey: NTNUBESFQPOHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)pyridine-3-carboxamide
• IUPAC传统名: 2-({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)pyridine-3-carboxamide
• 别名: 2-{[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.774139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0042264
• LogD (pH = 7.4): 3.1956193
• Log P: 3.1986907
• 摩尔折射率: 109.4926 cm^3
• 极化性: 39.958206 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: 4
• 质子供体: 2
• Log P: 4.4
• LOG S: -5.64
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5