7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 625083
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)C
• InChI: InChI=1S/C17H23N5O2/c1-6-14-18-10(2)15(24-14)17(23)22-8-7-12-13(9-22)19-11(3)20-16(12)21(4)5/h6-9H2,1-5H3
• InChIKey: KGUHFMGGRSOIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N,N,2-trimethyl-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): 1.2882273
• LogD (pH = 7.4): 1.4795755
• Log P: 1.4826565
• 摩尔折射率: 92.6066 cm^3
• 极化性: 33.745773 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: -0.46
• LOG S: -2.52
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3