N-methyl-6-[(oxolan-2-ylmethyl)amino]-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 445852
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1cnc(NCC2OCCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCC1CCCO1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-26(15-18-10-8-16-5-2-3-7-20(16)25-18)22(27)17-9-11-21(23-13-17)24-14-19-6-4-12-28-19/h2-3,5,7-11,13,19H,4,6,12,14-15H2,1H3,(H,23,24)
• InChIKey: MHGKCPRCXOPJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(oxolan-2-ylmethyl)amino]-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-[(oxolan-2-ylmethyl)amino]-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-N-(2-quinolinylmethyl)-6-[(tetrahydro-2-furanylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.084513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.376358
• LogD (pH = 7.4): 2.5011425
• Log P: 2.5029902
• 摩尔折射率: 109.5466 cm^3
• 极化性: 42.466618 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.17
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6