1,3-dimethyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 682949
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC(C2)OCc2cccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N4O4/c1-20-15(9-16(23)21(2)18(20)25)17(24)22-8-4-6-14(11-22)26-12-13-5-3-7-19-10-13/h3,5,7,9-10,14H,4,6,8,11-12H2,1-2H3
• InChIKey: YAPVRJDSJHQVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2746618
• LogD (pH = 7.4): -0.2153385
• Log P: -0.21451314
• 摩尔折射率: 95.394 cm^3
• 极化性: 36.051517 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.97
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 4