N,8-dimethyl-N-(2-phenylethyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 515625
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1Cc2c(CC1)cccc2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCc3c(C1)cccc3)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C28H30N4O/c1-21-9-8-16-32-25(20-31-18-15-23-12-6-7-13-24(23)19-31)26(29-27(21)32)28(33)30(2)17-14-22-10-4-3-5-11-22/h3-13,16H,14-15,17-20H2,1-2H3
• InChIKey: YODSISQHAIEWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8491116
• LogD (pH = 7.4): 4.36501
• Log P: 4.5957074
• 摩尔折射率: 135.1874 cm^3
• 极化性: 50.71069 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 4.5
• LOG S: -5.38
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6