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

• ChemBase编号: 477293
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cnc(nc1)NC)CC2)N(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H24N8O/c1-18-16-19-8-11(9-20-16)15(26)25-7-6-12-13(10-25)21-17(24(4)5)22-14(12)23(2)3/h8-9H,6-7,10H2,1-5H3,(H,18,19,20)
• InChIKey: SLZJEHXFEVABST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,N4-tetramethyl-7-[2-(methylamino)pyrimidine-5-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,N4-tetramethyl-7-[2-(methylamino)pyrimidine-5-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N,N,N',N'-tetramethyl-7-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.8131485
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.36417997
• LogD (pH = 7.4): 0.89697707
• Log P: 0.9109464
• 摩尔折射率: 104.9149 cm^3
• 极化性: 36.63643 Å^3
• 极化表面积: 90.38 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: 1
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4