N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 534138
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(nc2c(c1NCCc1c(onc1C)C)CCNC2)c1ccccc1
• Canonical SMILES: Cc1onc(c1CCNc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-13-16(14(2)26-25-13)9-11-22-20-17-8-10-21-12-18(17)23-19(24-20)15-6-4-3-5-7-15/h3-7,21H,8-12H2,1-2H3,(H,22,23,24)
• InChIKey: ZVDNORUTLAGLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55977064
• LogD (pH = 7.4): 2.3153965
• Log P: 3.1166735
• 摩尔折射率: 115.2269 cm^3
• 极化性: 38.895405 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.24
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5