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

• ChemBase编号: 720334
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)COC)CC2)N(C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-21(2)18-14-9-10-22(16(23)12-24-3)11-15(14)19-17(20-18)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
• InChIKey: MYRIFJZWMTXWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxyethanone
• 别名: 7-(methoxyacetyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.775171
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3988092
• LogD (pH = 7.4): 2.4328752
• Log P: 2.4333274
• 摩尔折射率: 104.9302 cm^3
• 极化性: 35.845676 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4