1-[2-(dimethylamino)-4-{[2-(4-ethylphenyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 540135
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(nc2c(c1NCCc1ccc(cc1)CC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCc1ccc(cc1)CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-5-16-6-8-17(9-7-16)10-12-22-20-18-11-13-26(15(2)27)14-19(18)23-21(24-20)25(3)4/h6-9H,5,10-14H2,1-4H3,(H,22,23,24)
• InChIKey: LUJRBBYTHZVMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(4-ethylphenyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(4-ethylphenyl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-(4-ethylphenyl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.752443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5752945
• LogD (pH = 7.4): 3.1485667
• Log P: 3.1645768
• 摩尔折射率: 112.2153 cm^3
• 极化性: 40.98276 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 4.43
• LOG S: -5.66
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6