N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 603618
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(nc2c1CCNC2)C)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2C)N(C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C19H27N5/c1-13-7-5-6-8-15(13)18(24(3)4)12-21-19-16-9-10-20-11-17(16)22-14(2)23-19/h5-8,18,20H,9-12H2,1-4H3,(H,21,22,23)
• InChIKey: OHTMKZGWHNFMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(2-methylphenyl)-N~2~-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.329004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7292976
• LogD (pH = 7.4): 0.72346956
• Log P: 2.7399592
• 摩尔折射率: 101.2325 cm^3
• 极化性: 37.94487 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.46
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5