N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 565076
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-12-15(2)23(19(25)21-14)9-7-20-18(24)16-4-3-8-22(13-16)17-5-10-26-11-6-17/h12,16-17H,3-11,13H2,1-2H3,(H,20,24)
• InChIKey: WZYARYSDNQGBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.729289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7972174
• LogD (pH = 7.4): -2.8727725
• Log P: -0.33900037
• 摩尔折射率: 101.7125 cm^3
• 极化性: 38.679516 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5