5-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 745429
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C15H24N4O2/c1-11-16-10-13(14(20)17-11)15(21)19-8-5-4-6-12(19)7-9-18(2)3/h10,12H,4-9H2,1-3H3,(H,16,17,20)
• InChIKey: VMRRJJKYHILIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-({2-[2-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.817189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5918465
• LogD (pH = 7.4): -2.1266427
• Log P: -0.9630448
• 摩尔折射率: 81.7363 cm^3
• 极化性: 31.341373 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.16
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4