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

• ChemBase编号: 753707
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)[C@H](C(C)(C)C)N)CC2)N(C)C
• Canonical SMILES: O=C([C@H](C(C)(C)C)N)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-20(2,3)16(21)19(27)26-10-8-14-15(12-26)23-17(24-18(14)25(4)5)13-7-6-9-22-11-13/h6-7,9,11,16H,8,10,12,21H2,1-5H3/t16-/m1/s1
• InChIKey: SOKCGGVLTCHWOO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one
• 别名: 7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27528927
• LogD (pH = 7.4): 1.465957
• Log P: 2.3523955
• 摩尔折射率: 117.5672 cm^3
• 极化性: 41.31332 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4