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

• ChemBase编号: 776587
• 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)Cc1ncccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O2/c24-17(11-14-3-1-2-5-19-14)23-6-4-15-16(12-23)20-13-21-18(15)22-7-9-25-10-8-22/h1-3,5,13H,4,6-12H2
• InChIKey: DTANZMFQTFPHRZ-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-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyridin-2-yl)ethanone
• 别名: 4-morpholin-4-yl-7-(pyridin-2-ylacetyl)-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): 0.78183806
• LogD (pH = 7.4): 0.82533497
• Log P: 0.8259056
• 摩尔折射率: 94.3332 cm^3
• 极化性: 35.400455 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -1.04
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3