1-{2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 859277
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H27N5O3/c1-12-10-13(2)22(17(25)20-12)8-5-15(23)19-6-9-21-7-3-4-14(11-21)16(18)24/h10,14H,3-9,11H2,1-2H3,(H2,18,24)(H,19,23)
• InChIKey: UYFZWMRLHMKOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.619049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1976457
• LogD (pH = 7.4): -2.4344404
• Log P: -1.392133
• 摩尔折射率: 95.8432 cm^3
• 极化性: 36.26492 Å^3

Provided by Chembridge

• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.83