4-(hydroxymethyl)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 590920
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O3/c1-13-14(15(24)21-5-3-17(25,12-23)4-6-21)11-18-16(19-13)22-9-7-20(2)8-10-22/h11,23,25H,3-10,12H2,1-2H3
• InChIKey: BGNAROSMAACGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0047455
• LogD (pH = 7.4): -1.5349392
• Log P: -1.3352262
• 摩尔折射率: 96.5165 cm^3
• 极化性: 35.900383 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3