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

• ChemBase编号: 341849
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H21N5O2/c1-13-3-2-4-15(21-13)18(24)23-6-5-14-16(11-23)19-12-20-17(14)22-7-9-25-10-8-22/h2-4,12H,5-11H2,1H3
• InChIKey: IAMTYWJKLZIJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(6-methylpyridine-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(6-methylpyridine-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(6-methylpyridin-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9602053
• LogD (pH = 7.4): 0.97689337
• Log P: 0.9771104
• 摩尔折射率: 94.8733 cm^3
• 极化性: 35.121986 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.17
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2