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

• ChemBase编号: 688331
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1nn(cc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H25N7O/c1-6-24-10-8-13(20-24)16(25)23-9-7-12-14(11-23)18-17(22(4)5)19-15(12)21(2)3/h8,10H,6-7,9,11H2,1-5H3
• InChIKey: MMLJBVTVJITDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-ethyl-1H-pyrazole-3-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(1-ethylpyrazole-3-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-[(1-ethyl-1H-pyrazol-3-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): 1.3067532
• LogD (pH = 7.4): 1.8394436
• Log P: 1.853411
• 摩尔折射率: 111.3908 cm^3
• 极化性: 35.848328 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4