2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 481929
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16(27-13-11-23-17(27)2)22(28)25-14-19-8-5-10-24-21(19)26-12-9-18-6-3-4-7-20(18)15-26/h3-8,10-11,13,16H,9,12,14-15H2,1-2H3,(H,25,28)
• InChIKey: FHMAIPUUTFKOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.044799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9769291
• LogD (pH = 7.4): 2.4077141
• Log P: 2.6386614
• 摩尔折射率: 110.7676 cm^3
• 极化性: 41.619556 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5