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

• ChemBase编号: 835274
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(18(3)4)12-5-7-19(8-6-12)15(21)13-9-16-11(2)17-14(13)20/h9-10,12H,5-8H2,1-4H3,(H,16,17,20)
• InChIKey: CAKKQCVQRJDNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.965875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8179202
• LogD (pH = 7.4): -2.775987
• Log P: -1.5057292
• 摩尔折射率: 81.7275 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3