N2,N2-dimethyl-N4-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 668469
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(nc2c(c1NCCc1cn(nc1)c1ccccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnn(c2)c2ccccc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H25N7/c1-26(2)20-24-18-13-21-10-9-17(18)19(25-20)22-11-8-15-12-23-27(14-15)16-6-4-3-5-7-16/h3-7,12,14,21H,8-11,13H2,1-2H3,(H,22,24,25)
• InChIKey: GBJWOAZZYLTPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[2-(1-phenylpyrazol-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-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: 2
• LogD (pH = 5.5): 0.349855
• LogD (pH = 7.4): 2.0748994
• Log P: 2.682463
• 摩尔折射率: 111.3689 cm^3
• 极化性: 41.018112 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.51
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6