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

• ChemBase编号: 790798
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc(=O)n(c(=O)n1C)C)C)c1ccccn1
• InChI: InChI=1S/C16H20N4O4/c1-18(13(10-24-4)11-7-5-6-8-17-11)15(22)12-9-14(21)20(3)16(23)19(12)2/h5-9,13H,10H2,1-4H3
• InChIKey: LOIJYSPOPHLMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3989951
• LogD (pH = 7.4): -0.3868073
• Log P: -0.3866495
• 摩尔折射率: 87.4059 cm^3
• 极化性: 33.10681 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.44
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 5