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

• ChemBase编号: 445984
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)Cc1onc(c1)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-9-14(25-21-12)10-17(24)23-8-5-15-16(11-23)19-13(2)20-18(15)22-6-3-4-7-22/h9H,3-8,10-11H2,1-2H3
• InChIKey: SWIXKRNZQGGWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 2-methyl-7-[(3-methylisoxazol-5-yl)acetyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3643465
• LogD (pH = 7.4): 1.5375853
• Log P: 1.540311
• 摩尔折射率: 95.864 cm^3
• 极化性: 35.13516 Å^3
• 极化表面积: 75.36 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: 0.4
• LOG S: -2.03
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3