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

• ChemBase编号: 843780
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(C(=C)C)(C)C)CC2)N(C)C
• Canonical SMILES: CC(=C)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)(C)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)22(3,4)21(27)26-13-12-17-18(14-26)23-19(24-20(17)25(5)6)16-10-8-7-9-11-16/h7-11H,1,12-14H2,2-6H3
• InChIKey: YAKPZRCQBIUJAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8007526
• LogD (pH = 7.4): 4.834832
• Log P: 4.8352847
• 摩尔折射率: 121.1063 cm^3
• 极化性: 42.297943 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4