1,3-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 352848
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCC(c2cccnc2)N2CCOCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H23N5O4/c1-21-14(10-16(24)22(2)18(21)26)17(25)20-12-15(13-4-3-5-19-11-13)23-6-8-27-9-7-23/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,20,25)
• InChIKey: AKSGQJRTFZUKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.848382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3433769
• LogD (pH = 7.4): -1.003492
• Log P: -0.99686706
• 摩尔折射率: 99.0064 cm^3
• 极化性: 37.582 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.04
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5