N-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 584831
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: n1c(nc2c(c1NCCN(S(=O)(=O)C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCN(S(=O)(=O)C)C)N(C)C
• InChI: InChI=1S/C15H26N6O3S/c1-11(22)21-8-6-12-13(10-21)17-15(19(2)3)18-14(12)16-7-9-20(4)25(5,23)24/h6-10H2,1-5H3,(H,16,17,18)
• InChIKey: HDBQRCDSKNFNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.491102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6488837
• LogD (pH = 7.4): -1.0816615
• Log P: -1.0659698
• 摩尔折射率: 99.0968 cm^3
• 极化性: 36.953793 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: 0.95
• LOG S: -2.71
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5