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

• ChemBase编号: 390251
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCCS(=O)(=O)N)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H26N6O3S/c1-19(2)14-11-7-8-21(13(22)6-5-9-25(16,23)24)10-12(11)17-15(18-14)20(3)4/h5-10H2,1-4H3,(H2,16,23,24)
• InChIKey: WUAWBTBARJARIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8742307
• LogD (pH = 7.4): -0.34133646
• Log P: -0.3273391
• 摩尔折射率: 98.5263 cm^3
• 极化性: 36.95348 Å^3
• 极化表面积: 112.73 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.24
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6