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

• ChemBase编号: 381529
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cc(ncc1)N)CC2)N(C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H23N7O/c1-22(2)15-12-6-8-24(10-13(12)20-17(21-15)23(3)4)16(25)11-5-7-19-14(18)9-11/h5,7,9H,6,8,10H2,1-4H3,(H2,18,19)
• InChIKey: UWVIDWAVWOOEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-aminopyridine-4-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(2-aminopyridine-4-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-(2-aminoisonicotinoyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5654914
• LogD (pH = 7.4): 1.2150525
• Log P: 1.2307519
• 摩尔折射率: 100.9678 cm^3
• 极化性: 35.663963 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3