1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 676934
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CCN(C(=O)C(N3Cc4c(CC3)cccc4)C)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H28N6O/c1-15-13-19(24-21(22)23-15)25-9-11-26(12-10-25)20(28)16(2)27-8-7-17-5-3-4-6-18(17)14-27/h3-6,13,16H,7-12,14H2,1-2H3,(H2,22,23,24)
• InChIKey: FFNQOBFXAIKBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 4-{4-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.841089
• LogD (pH = 7.4): 0.9614298
• Log P: 2.0321054
• 摩尔折射率: 112.8687 cm^3
• 极化性: 41.783833 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.01899
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 2.24
• LOG S: -3.89
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4