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

• ChemBase编号: 335036
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC1CC=CC1
• Canonical SMILES: CN(c1nc(NC2CC=CC2)c2c(n1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C16H23N5O/c1-11(22)21-9-8-13-14(10-21)18-16(20(2)3)19-15(13)17-12-6-4-5-7-12/h4-5,12H,6-10H2,1-3H3,(H,17,18,19)
• InChIKey: RTZJAKWYVRVCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclopent-3-en-1-yl)amino]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-[4-(cyclopent-3-en-1-ylamino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-cyclopent-3-en-1-yl-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: 19.094059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6181152
• LogD (pH = 7.4): 1.1712629
• Log P: 1.1862327
• 摩尔折射率: 90.7353 cm^3
• 极化性: 32.423183 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3