methyl (3S)-3-amino-4-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanoate

• ChemBase编号: 380171
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)[C@H](CC(=O)OC)N)CC2)N(C)C
• Canonical SMILES: COC(=O)C[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)N
• InChI: InChI=1S/C16H26N6O3/c1-20(2)14-10-6-7-22(15(24)11(17)8-13(23)25-5)9-12(10)18-16(19-14)21(3)4/h11H,6-9,17H2,1-5H3/t11-/m0/s1
• InChIKey: RVASLLXUJHUDOA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-amino-4-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanoate
• IUPAC传统名: methyl (3S)-3-amino-4-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanoate
• 别名: methyl (3S)-3-amino-4-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 19.046087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.539929
• LogD (pH = 7.4): -0.39284182
• Log P: -0.022565227
• 摩尔折射率: 96.0984 cm^3
• 极化性: 35.741737 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6