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

• ChemBase编号: 409045
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)[C@@H](c1ccccc1)O)CC2)N(C)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)17-14-10-11-24(12-15(14)20-19(21-17)23(3)4)18(26)16(25)13-8-6-5-7-9-13/h5-9,16,25H,10-12H2,1-4H3/t16-/m1/s1
• InChIKey: MRZRDTBSJOUYSD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2R)-1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-phenylethanone
• 别名: (1R)-2-[2,4-bis(dimethylamino)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4010413
• LogD (pH = 7.4): 1.9339191
• Log P: 1.9478996
• 摩尔折射率: 103.5004 cm^3
• 极化性: 38.0773 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4