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

• ChemBase编号: 833014
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C20H25N5O/c1-13-8-14(2)10-16(9-13)25-7-6-24(12-19(25)26)20-17-4-5-21-11-18(17)22-15(3)23-20/h8-10,21H,4-7,11-12H2,1-3H3
• InChIKey: MBBXJWHWZLAKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-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: 14.343126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44763386
• LogD (pH = 7.4): 2.183208
• Log P: 2.7796295
• 摩尔折射率: 103.7154 cm^3
• 极化性: 38.63618 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2