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

• ChemBase编号: 756292
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(Cc2c(C1)cccc2)CNc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H20N4O/c1-20-10-13-6-4-3-5-12(13)7-14(20)9-17-15-8-16(21-2)19-11-18-15/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: ZIPRVKPZUFYMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.803026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35552296
• LogD (pH = 7.4): 1.4737276
• Log P: 2.3965306
• 摩尔折射率: 85.6178 cm^3
• 极化性: 31.712004 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.43
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4