2-[methyl(pyridin-2-ylmethyl)amino]-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 556350
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: N1(c2c(CNC(=O)CN(Cc3ncccc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN(Cc1ccccn1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N5O/c1-28(17-22-10-4-5-12-25-22)18-23(30)27-15-20-9-6-13-26-24(20)29-14-11-19-7-2-3-8-21(19)16-29/h2-10,12-13H,11,14-18H2,1H3,(H,27,30)
• InChIKey: MSQNEBWPAWKLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
• 别名: N~1~-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-N~2~-methyl-N~2~-(2-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.11787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.474034
• LogD (pH = 7.4): 2.6129785
• Log P: 2.6468225
• 摩尔折射率: 119.8451 cm^3
• 极化性: 45.518684 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.05
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7