N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 722604
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(CN(C(=O)c2cc(ncc2)NC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H24N4O/c1-20-18-11-15(8-9-21-18)19(24)23(3)13-17-10-14-6-4-5-7-16(14)12-22(17)2/h4-9,11,17H,10,12-13H2,1-3H3,(H,20,21)
• InChIKey: LUSZPUXFURVXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25881544
• LogD (pH = 7.4): 1.5041858
• Log P: 1.9635746
• 摩尔折射率: 98.8917 cm^3
• 极化性: 36.68263 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4