4,6-dimethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 837158
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-12-16(13(2)20-18(25)19-12)17(24)22-10-6-14(7-11-22)5-9-21-8-3-4-15(21)23/h12,14H,3-11H2,1-2H3,(H2,19,20,25)
• InChIKey: PKVKEIQJXFSWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-5-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 4,6-dimethyl-5-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}carbonyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.753961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.91507095
• LogD (pH = 7.4): -0.91507125
• Log P: -0.9150695
• 摩尔折射率: 95.7814 cm^3
• 极化性: 36.25965 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.09
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4