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

• ChemBase编号: 444623
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H21N5O3/c1-25-17-14(3-2-5-19-17)18(24)23-6-4-13-15(11-23)20-12-21-16(13)22-7-9-26-10-8-22/h2-3,5,12H,4,6-11H2,1H3
• InChIKey: WBHYREKFGTZBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-methoxypyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2-methoxypyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(2-methoxypyridin-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): 0.8797921
• LogD (pH = 7.4): 0.8964594
• Log P: 0.8966762
• 摩尔折射率: 97.4305 cm^3
• 极化性: 35.904346 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.53
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3