6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 564919
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2cnc(nc2)N)C)cc1)C(C)C
• Canonical SMILES: Nc1ncc(cn1)CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N8O2/c1-11(2)17-24-14(25-28-17)9-21-16(27)13-4-5-15(20-8-13)26(3)10-12-6-22-18(19)23-7-12/h4-8,11H,9-10H2,1-3H3,(H,21,27)(H2,19,22,23)
• InChIKey: USVYFKDPKKEKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.189135
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5003462
• LogD (pH = 7.4): 1.5890692
• Log P: 1.5903256
• 摩尔折射率: 106.9231 cm^3
• 极化性: 38.096424 Å^3
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.86
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 7