3-butyl-1-methyl-4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 324307
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2C(C(=O)N(CC2)C)CCCC)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C19H31N5O/c1-4-5-6-17-19(25)23(3)11-12-24(17)18-13-16(21-14(2)22-18)15-7-9-20-10-8-15/h13,15,17,20H,4-12H2,1-3H3
• InChIKey: AXRNUTSWQGFIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.153025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92924523
• LogD (pH = 7.4): -0.008222927
• Log P: 2.4885573
• 摩尔折射率: 101.063 cm^3
• 极化性: 38.419174 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5