4-[7-(2-ethoxypyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 715262
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-18-15(4-3-6-20-18)19(25)24-7-5-14-16(12-24)21-13-22-17(14)23-8-10-26-11-9-23/h3-4,6,13H,2,5,7-12H2,1H3
• InChIKey: VSLSGNHCCIQINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-ethoxypyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2-ethoxypyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(2-ethoxypyridin-3-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2366046
• LogD (pH = 7.4): 1.2532674
• Log P: 1.2534841
• 摩尔折射率: 102.1791 cm^3
• 极化性: 37.73677 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 4