N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 404438
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CCCC1)c1cc(N(CC2N(Cc3c(C2)cccc3)C)C)ncc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1nccc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H28N4O/c1-24-15-19-8-4-3-7-17(19)13-20(24)16-25(2)21-14-18(9-10-23-21)22(27)26-11-5-6-12-26/h3-4,7-10,14,20H,5-6,11-13,15-16H2,1-2H3
• InChIKey: CVRKBVMYHIHFDO-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]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1-pyrrolidinylcarbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31292385
• LogD (pH = 7.4): 2.0956213
• Log P: 3.004638
• 摩尔折射率: 110.6675 cm^3
• 极化性: 41.403294 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4