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

• ChemBase编号: 445151
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)COCCCC)CC2)N(C)C
• Canonical SMILES: CCCCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-4-5-13-27-15-19(26)25-12-11-17-18(14-25)22-20(23-21(17)24(2)3)16-9-7-6-8-10-16/h6-10H,4-5,11-15H2,1-3H3
• InChIKey: DANSIMVFUXJIAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.762058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.662059
• LogD (pH = 7.4): 3.6961076
• Log P: 3.6965597
• 摩尔折射率: 118.8038 cm^3
• 极化性: 41.37186 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.71
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7