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

• ChemBase编号: 687417
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1c(nc2c(c1NCc1cc3c(scc3)cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc2c(c1)ccs2)N(C)C
• InChI: InChI=1S/C20H23N5OS/c1-13(26)25-8-6-16-17(12-25)22-20(24(2)3)23-19(16)21-11-14-4-5-18-15(10-14)7-9-27-18/h4-5,7,9-10H,6,8,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: BYZRCOXJTUNONZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.608652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2302926
• LogD (pH = 7.4): 2.7791932
• Log P: 2.7939503
• 摩尔折射率: 111.1582 cm^3
• 极化性: 41.770435 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4