2-(dimethylamino)-7-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 730939
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)[C@@H](N(C)C)Cc1ccccc1)CC2)N(C)C
• Canonical SMILES: CN([C@H](C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)17(12-14-8-6-5-7-9-14)19(27)25-11-10-15-16(13-25)21-20(24(3)4)22-18(15)26/h5-9,17H,10-13H2,1-4H3,(H,21,22,26)/t17-/m0/s1
• InChIKey: QNGMFROZVYPYRM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(N,N-dimethyl-L-phenylalanyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.022077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2074245
• LogD (pH = 7.4): 0.47731015
• Log P: 0.7095895
• 摩尔折射率: 106.746 cm^3
• 极化性: 40.21989 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.44
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5