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

• ChemBase编号: 856215
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C(C)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)19(24)23-11-10-15-16(12-23)20-17(21-18(15)22(3)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
• InChIKey: PXLOCWPNAKHSER-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-methylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpropan-1-one
• 别名: 7-isobutyryl-N,N-dimethyl-2-phenyl-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): 3.8140085
• LogD (pH = 7.4): 3.8480763
• Log P: 3.8485286
• 摩尔折射率: 107.6782 cm^3
• 极化性: 37.002274 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3