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

• ChemBase编号: 753090
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(Cc2c(CC1)cccc2)CC(Nc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-14(21-18-9-17(12-23-2)19-13-20-18)10-22-8-7-15-5-3-4-6-16(15)11-22/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: QIHVLZWQCIOCSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.81196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37758556
• LogD (pH = 7.4): 1.409515
• Log P: 2.2738008
• 摩尔折射率: 94.6346 cm^3
• 极化性: 35.40702 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.52
• LOG S: -1.66
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6