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

• ChemBase编号: 353274
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCCCc1ccccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCc1ccccc1)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-15(26)25-13-11-17-18(14-25)22-20(24(2)3)23-19(17)21-12-7-10-16-8-5-4-6-9-16/h4-6,8-9H,7,10-14H2,1-3H3,(H,21,22,23)
• InChIKey: QSQQUMFBZJINOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[(3-phenylpropyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[(3-phenylpropyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-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: 1
• LogD (pH = 5.5): 2.0598257
• LogD (pH = 7.4): 2.6350417
• Log P: 2.6511555
• 摩尔折射率: 107.1741 cm^3
• 极化性: 39.22041 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: 3.9
• LOG S: -5.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6