methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 463527
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(cn1)CN(CC1N(Cc2c(C1)cccc2)C)C)N1CCOCC1
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O/c1-24(16-20-11-18-5-3-4-6-19(18)15-25(20)2)14-17-12-22-21(23-13-17)26-7-9-27-10-8-26/h3-6,12-13,20H,7-11,14-16H2,1-2H3
• InChIKey: DFFGCNUSWORFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1762083
• LogD (pH = 7.4): 1.1157638
• Log P: 2.4022348
• 摩尔折射率: 110.3256 cm^3
• 极化性: 41.735584 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.78
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5