N-methyl-6-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 786564
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: C(=O)(c1cnc(NCc2onc(c2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: Cc1noc(c1)CNc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H21N5O2/c1-15-11-19(29-26-15)13-24-21-10-8-17(12-23-21)22(28)27(2)14-18-9-7-16-5-3-4-6-20(16)25-18/h3-12H,13-14H2,1-2H3,(H,23,24)
• InChIKey: OAJKKFGKBWFNIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.461054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1081376
• LogD (pH = 7.4): 2.2231104
• Log P: 2.224791
• 摩尔折射率: 111.8155 cm^3
• 极化性: 42.464886 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.54
• LOG S: -3.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6