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

• ChemBase编号: 397144
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c(nc(nc1CN(C(=O)CCCCc1ccccc1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-22-19-15-25(14-13-18(19)21(23-16)24(2)3)20(26)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-15H2,1-3H3
• InChIKey: WDPCPYFLXXAJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one
• 别名: N,N,2-trimethyl-7-(5-phenylpentanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6919897
• LogD (pH = 7.4): 3.883311
• Log P: 3.8863926
• 摩尔折射率: 106.215 cm^3
• 极化性: 39.847977 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6