N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 681415
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: N1(C(CN(c2ncncc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1ccncn1)C
• InChI: InChI=1S/C16H20N4/c1-19-10-14-6-4-3-5-13(14)9-15(19)11-20(2)16-7-8-17-12-18-16/h3-8,12,15H,9-11H2,1-2H3
• InChIKey: YBYZTHMPAVXXHO-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]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidin-4-amine
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.57
• 极化表面积: 32.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25984523
• LogD (pH = 7.4): 1.6895031
• Log P: 2.59501
• 摩尔折射率: 83.0759 cm^3
• 极化性: 31.045715 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3