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

• ChemBase编号: 718665
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(ncnc1CN(C(=O)C(Oc1ccccc1)C(C)C)CC2)N(C)C
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ncnc2N(C)C)Oc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)18(26-15-8-6-5-7-9-15)20(25)24-11-10-16-17(12-24)21-13-22-19(16)23(3)4/h5-9,13-14,18H,10-12H2,1-4H3
• InChIKey: XGKFWKHBWVGBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.424692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.994196
• LogD (pH = 7.4): 3.0147824
• Log P: 3.0150514
• 摩尔折射率: 102.5173 cm^3
• 极化性: 38.83496 Å^3
• 极化表面积: 58.56 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: 2.58
• LOG S: -3.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5