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

• ChemBase编号: 499792
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)[C@H]([C@H](O)C)N)CC2)N(C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)N)O
• InChI: InChI=1S/C15H26N6O2/c1-9(22)12(16)14(23)21-7-6-10-11(8-21)17-15(20(4)5)18-13(10)19(2)3/h9,12,22H,6-8,16H2,1-5H3/t9-,12+/m1/s1
• InChIKey: CSQIVXZXBRTPER-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 14.705599
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.026238
• LogD (pH = 7.4): -0.799963
• Log P: -0.15698232
• 摩尔折射率: 91.2564 cm^3
• 极化性: 33.725334 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.46
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4