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

• ChemBase编号: 712494
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(nccc1)NC)CC2)N(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H25N7O/c1-19-15-13(7-6-9-20-15)17(26)25-10-8-12-14(11-25)21-18(24(4)5)22-16(12)23(2)3/h6-7,9H,8,10-11H2,1-5H3,(H,19,20)
• InChIKey: ILRAUODORSKJAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.85498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4195759
• LogD (pH = 7.4): 2.1648986
• Log P: 2.1824558
• 摩尔折射率: 106.4612 cm^3
• 极化性: 37.50087 Å^3
• 极化表面积: 77.49 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: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4