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

• ChemBase编号: 731065
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(N2CCC(N3Cc4c(CC3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-14-12-18(22-19(20)21-14)23-10-7-17(8-11-23)24-9-6-15-4-2-3-5-16(15)13-24/h2-5,12,17H,6-11,13H2,1H3,(H2,20,21,22)
• InChIKey: IVJDGQOZVNZJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.517533
• LogD (pH = 7.4): 0.20999028
• Log P: 2.5246348
• 摩尔折射率: 100.0756 cm^3
• 极化性: 36.89668 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.13
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2