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

• ChemBase编号: 518926
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c1(nnc(o1)C)CN(c1ncc(C(=O)N(Cc2nc3c(cc2)cccc3)C)cc1)C
• Canonical SMILES: Cc1nnc(o1)CN(c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C)C
• InChI: InChI=1S/C22H22N6O2/c1-15-25-26-21(30-15)14-27(2)20-11-9-17(12-23-20)22(29)28(3)13-18-10-8-16-6-4-5-7-19(16)24-18/h4-12H,13-14H2,1-3H3
• InChIKey: POGVZNXCDMFDLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5387671
• LogD (pH = 7.4): 1.6206645
• Log P: 1.6218109
• 摩尔折射率: 114.8326 cm^3
• 极化性: 43.434326 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -4.54
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6