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

• ChemBase编号: 861021
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)N(C)C)N(C)C)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-8-26-13(3)16(12(2)22-26)18(27)25-10-9-14-15(11-25)20-19(24(6)7)21-17(14)23(4)5/h8-11H2,1-7H3
• InChIKey: IAEWEJUBQMYVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): 1.2513645
• LogD (pH = 7.4): 1.7845182
• Log P: 1.7984922
• 摩尔折射率: 121.504 cm^3
• 极化性: 39.36087 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: 1.91
• LOG S: -3.54
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4