7-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 556701
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccccc3)N(C)C)CC2)cc(no1)C1CC1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1onc(c1)C1CC1)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O2/c1-26(2)21-16-10-11-27(22(28)19-12-17(25-29-19)14-8-9-14)13-18(16)23-20(24-21)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: ADPUERVGUYEUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-cyclopropylisoxazol-5-yl)carbonyl]-N,N-dimethyl-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: 0
• LogD (pH = 5.5): 3.612794
• LogD (pH = 7.4): 3.6468346
• Log P: 3.6472864
• 摩尔折射率: 122.4575 cm^3
• 极化性: 41.560966 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4