6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 555100
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-6-16-11-18(27-24-16)13-23-20(26)15-8-9-19(22-12-15)25(2)14-17-7-4-5-10-21-17/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,23,26)
• InChIKey: VMGUNPZZPXOARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.267913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3046772
• LogD (pH = 7.4): 2.4047558
• Log P: 2.406158
• 摩尔折射率: 104.3033 cm^3
• 极化性: 38.649323 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.01
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8