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

• ChemBase编号: 688453
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CN(CC)CC)CC2)N(C)C
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)CC
• InChI: InChI=1S/C21H29N5O/c1-5-25(6-2)15-19(27)26-13-12-17-18(14-26)22-20(23-21(17)24(3)4)16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3
• InChIKey: OPRODGLTZHALKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(diethylamino)acetyl]-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6952248
• LogD (pH = 7.4): 2.5100367
• Log P: 3.2528288
• 摩尔折射率: 121.403 cm^3
• 极化性: 42.21537 Å^3
• 极化表面积: 52.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 52.57 Å^2