N2,N2,N4,N4-tetramethyl-7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 616260
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cc(no1)CC(C)C)CC2)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-12(2)9-13-10-16(27-22-13)18(26)25-8-7-14-15(11-25)20-19(24(5)6)21-17(14)23(3)4/h10,12H,7-9,11H2,1-6H3
• InChIKey: IMRCVBDZFITQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-[(3-isobutylisoxazol-5-yl)carbonyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9842811
• LogD (pH = 7.4): 2.5169659
• Log P: 2.530933
• 摩尔折射率: 107.7983 cm^3
• 极化性: 38.716225 Å^3
• 极化表面积: 78.6 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: 0
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5