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

• ChemBase编号: 394165
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(nc(nc1CN(C(=O)[C@@H](N(C)C)Cc1ccccc1)CC2)C)N(C)C
• Canonical SMILES: CN([C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-15-22-18-14-26(12-11-17(18)20(23-15)25(4)5)21(27)19(24(2)3)13-16-9-7-6-8-10-16/h6-10,19H,11-14H2,1-5H3/t19-/m0/s1
• InChIKey: PKAFQLWIVGSGDY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
• IUPAC传统名: (2S)-2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
• 别名: 7-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6232914
• LogD (pH = 7.4): 2.4845285
• Log P: 2.8847733
• 摩尔折射率: 110.232 cm^3
• 极化性: 41.450054 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5