N-{3-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 436720
• 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)CCNS(=O)(=O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H26N6O3S/c1-19(2)14-11-7-9-21(13(22)6-8-16-25(5,23)24)10-12(11)17-15(18-14)20(3)4/h16H,6-10H2,1-5H3
• InChIKey: URUTZWYXBSUONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.21793
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0914054
• LogD (pH = 7.4): -0.5585501
• Log P: -0.54451346
• 摩尔折射率: 98.5442 cm^3
• 极化性: 36.95348 Å^3
• 极化表面积: 98.74 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: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5