5-{4-[1-(dimethylamino)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 771768
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C14H22N4O3/c1-9(17(2)3)10-4-6-18(7-5-10)13(20)11-8-15-14(21)16-12(11)19/h8-10H,4-7H2,1-3H3,(H2,15,16,19,21)
• InChIKey: HXJVFPVXUYDQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(dimethylamino)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{4-[1-(dimethylamino)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.179288
• LogD (pH = 7.4): -3.2436802
• Log P: -2.0296824
• 摩尔折射率: 78.3471 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.932344

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.1
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3