7-(5-ethoxyfuran-2-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 498341
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1oc(cc1)OCC)CC2)N(C)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-6-25-15-8-7-14(26-15)17(24)23-10-9-12-13(11-23)19-18(22(4)5)20-16(12)21(2)3/h7-8H,6,9-11H2,1-5H3
• InChIKey: AUZIPGZYKQTOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-ethoxyfuran-2-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(5-ethoxyfuran-2-carbonyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-(5-ethoxy-2-furoyl)-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4849156
• LogD (pH = 7.4): 2.0175998
• Log P: 2.031567
• 摩尔折射率: 100.9668 cm^3
• 极化性: 36.68812 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.65
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5