5-{2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 841526
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2C(CCN3CCN(CC3)C)CCCC2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O3/c1-20-8-10-21(11-9-20)7-5-13-4-2-3-6-22(13)16(24)14-12-18-17(25)19-15(14)23/h12-13H,2-11H2,1H3,(H2,18,19,23,25)
• InChIKey: PLEVWMRSROXTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.118778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7279806
• LogD (pH = 7.4): -2.0006847
• Log P: -1.237907
• 摩尔折射率: 94.406 cm^3
• 极化性: 36.33347 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.06
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4