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

• ChemBase编号: 710228
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(c1cnc(NCC2OCCCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCC1CCCCO1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-27(16-19-11-9-17-6-2-3-8-21(17)26-19)23(28)18-10-12-22(24-14-18)25-15-20-7-4-5-13-29-20/h2-3,6,8-12,14,20H,4-5,7,13,15-16H2,1H3,(H,24,25)
• InChIKey: MXVRCVUNZDQVKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.08461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8209267
• LogD (pH = 7.4): 2.9457111
• Log P: 2.9475589
• 摩尔折射率: 114.1476 cm^3
• 极化性: 44.310673 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: 3.03
• LOG S: -5.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6