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

• ChemBase编号: 466052
• 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(c1c(C)cccc1)N(C)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-14-9-7-8-10-16(14)19(24(3)4)21(27)26-12-11-17-18(13-26)22-15(2)23-20(17)25(5)6/h7-10,19H,11-13H2,1-6H3
• InChIKey: HSCILOFQMCDFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methylphenyl)ethanone
• 别名: 7-[(dimethylamino)(2-methylphenyl)acetyl]-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): 0.9696494
• LogD (pH = 7.4): 2.7805042
• Log P: 3.1102808
• 摩尔折射率: 110.5182 cm^3
• 极化性: 41.36883 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4