1-[2-(dimethylamino)-4-{methyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 358007
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(Cc1nc(on1)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(c1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C18H27N7O2/c1-6-7-16-20-15(22-27-16)11-24(5)17-13-8-9-25(12(2)26)10-14(13)19-18(21-17)23(3)4/h6-11H2,1-5H3
• InChIKey: IGOULPUNAGKVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{methyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{methyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~,N~4~-trimethyl-N~4~-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• LogD (pH = 5.5): 1.9069046
• LogD (pH = 7.4): 2.376527
• Log P: 2.3877428
• 摩尔折射率: 105.8483 cm^3
• 极化性: 38.073193 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0

Provided by Chembridge

• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0