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

• ChemBase编号: 718481
• 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)C(O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C(O)C
• InChI: InChI=1S/C18H22N4O2/c1-12(23)18(24)22-10-9-14-15(11-22)19-16(20-17(14)21(2)3)13-7-5-4-6-8-13/h4-8,12,23H,9-11H2,1-3H3
• InChIKey: NXEWGKVIMRLPBL-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-hydroxypropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxypropan-1-one
• 别名: 1-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 13.473074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3504193
• LogD (pH = 7.4): 2.3844914
• Log P: 2.384944
• 摩尔折射率: 104.6729 cm^3
• 极化性: 35.77309 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.8
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3