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

• ChemBase编号: 620416
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cnc(nc1)NCC)CC2)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H26N8O/c1-6-19-17-20-9-12(10-21-17)16(27)26-8-7-13-14(11-26)22-18(25(4)5)23-15(13)24(2)3/h9-10H,6-8,11H2,1-5H3,(H,19,20,21)
• InChIKey: ZZWBSGALJDBFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-[2-(ethylamino)pyrimidine-5-carbonyl]-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-{[2-(ethylamino)pyrimidin-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

• Acid pKa: 15.3166895
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7209945
• LogD (pH = 7.4): 1.2537851
• Log P: 1.2677544
• 摩尔折射率: 109.6635 cm^3
• 极化性: 38.47026 Å^3
• 极化表面积: 90.38 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: 1
• Log P: 0.62
• LOG S: -2.43
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5