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

• ChemBase编号: 782637
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)COCC)CC2)N(C)C
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-4-25-13-17(24)23-11-10-15-16(12-23)20-18(21-19(15)22(2)3)14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3
• InChIKey: ZGHBGQKKBRGQIC-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-ethoxyethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethoxyethanone
• 别名: 7-(ethoxyacetyl)-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: 19.76254
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7485952
• LogD (pH = 7.4): 2.7826593
• Log P: 2.7831116
• 摩尔折射率: 109.6788 cm^3
• 极化性: 37.6873 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5