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

• ChemBase编号: 631237
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)COCC)CC2)N(C)C
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C15H25N5O2/c1-6-22-10-13(21)20-8-7-11-12(9-20)16-15(19(4)5)17-14(11)18(2)3/h6-10H2,1-5H3
• InChIKey: QUXLWBHQMIRFPF-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-ethoxyethan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethoxyethanone
• 别名: 7-(ethoxyacetyl)-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.762535
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4645394
• LogD (pH = 7.4): 0.9974277
• Log P: 1.0114046
• 摩尔折射率: 88.6423 cm^3
• 极化性: 32.26641 Å^3
• 极化表面积: 61.8 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: 1.81
• LOG S: -2.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5