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

• ChemBase编号: 368013
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(nc1CN(C(=O)[C@@H](c1ccccc1)O)CC2)C)N(C)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-19-15-11-22(10-9-14(15)17(20-12)21(2)3)18(24)16(23)13-7-5-4-6-8-13/h4-8,16,23H,9-11H2,1-3H3/t16-/m1/s1
• InChIKey: WSUHEGDQVOMJEU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2R)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-phenylethanone
• 别名: (1R)-2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.449529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.723144
• LogD (pH = 7.4): 1.9145746
• Log P: 1.9176613
• 摩尔折射率: 93.7502 cm^3
• 极化性: 35.016804 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: 1.42
• LOG S: -2.79
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3