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

• ChemBase编号: 644721
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C(Oc1ccccc1)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)Oc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-6-18(28-15-10-8-7-9-11-15)20(27)26-13-12-16-17(14-26)22-21(25(4)5)23-19(16)24(2)3/h7-11,18H,6,12-14H2,1-5H3
• InChIKey: MILFKLYJZZBIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.820234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8900466
• LogD (pH = 7.4): 3.4229317
• Log P: 3.4369085
• 摩尔折射率: 112.4203 cm^3
• 极化性: 41.818214 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6