1-[(3,4-dimethylphenyl)methyl]-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 655615
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: Cc1nc2CNCCc2c(n1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N5O/c1-14-4-5-17(10-15(14)2)12-25-8-9-26(13-20(25)27)21-18-6-7-22-11-19(18)23-16(3)24-21/h4-5,10,22H,6-9,11-13H2,1-3H3
• InChIKey: AFOJAUPIMIUQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.463959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52188426
• LogD (pH = 7.4): 2.257467
• Log P: 2.8538945
• 摩尔折射率: 108.5504 cm^3
• 极化性: 40.487038 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.59
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3