2-{4-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 767826
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1c(N2CC(N(CC2)CC(C)C)CCO)c2c(nc1N(C)C)CNCC2
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C19H34N6O/c1-14(2)12-24-8-9-25(13-15(24)6-10-26)18-16-5-7-20-11-17(16)21-19(22-18)23(3)4/h14-15,20,26H,5-13H2,1-4H3
• InChIKey: FGOSSZFAQNKNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-isobutylpiperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2620354
• LogD (pH = 7.4): 0.20729092
• Log P: 1.7398235
• 摩尔折射率: 108.4966 cm^3
• 极化性: 40.570297 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.1
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6