1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 465623
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)COCC1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)COCC1CCCCO1
• InChI: InChI=1S/C19H28N4O4/c24-18(13-26-12-15-3-1-2-8-27-15)23-5-4-16-17(11-23)20-14-21-19(16)22-6-9-25-10-7-22/h14-15H,1-13H2
• InChIKey: SGYKGXPYWKGJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 4-morpholin-4-yl-7-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.757505
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.49559277
• LogD (pH = 7.4): 0.5122079
• Log P: 0.51242405
• 摩尔折射率: 101.4493 cm^3
• 极化性: 38.457275 Å^3
• 极化表面积: 77.02 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: 0
• Log P: 0.14
• LOG S: -3.38
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5