3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

• ChemBase编号: 577059
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H28N4O3/c1-13-11-14(2)21(17(24)19-13)9-6-16(23)18-7-10-20-8-4-3-5-15(20)12-22/h11,15,22H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: UZAVLMZGDIUZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.031475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2843726
• LogD (pH = 7.4): -1.511247
• Log P: -0.59417737
• 摩尔折射率: 93.8976 cm^3
• 极化性: 35.657097 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.19
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7