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

• ChemBase编号: 724579
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nc2c(c1NCCCc1ccccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2ccccc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H25N5/c1-23(2)18-21-16-13-19-12-10-15(16)17(22-18)20-11-6-9-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-13H2,1-2H3,(H,20,21,22)
• InChIKey: LMONYWCXDFUAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-(3-phenylpropyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-(3-phenylpropyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-(3-phenylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70853835
• LogD (pH = 7.4): 2.433562
• Log P: 3.0412133
• 摩尔折射率: 97.6082 cm^3
• 极化性: 35.787292 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.62
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6