2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 336134
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-14-17(11-21-20(22-14)24-9-7-23(2)8-10-24)19(27)25-12-15-5-3-4-6-16(15)18(26)13-25/h3-6,11,18,26H,7-10,12-13H2,1-2H3
• InChIKey: DHEWFBLNAWZYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71060294
• LogD (pH = 7.4): 0.7588922
• Log P: 0.958413
• 摩尔折射率: 105.74 cm^3
• 极化性: 39.29171 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.26
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2