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

• ChemBase编号: 831220
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1nc(C)nc2c1CCNC2)OC
• InChI: InChI=1S/C21H29N5O2/c1-15-23-19-13-22-7-6-18(19)21(24-15)26-10-8-25(9-11-26)14-16-12-17(27-2)4-5-20(16)28-3/h4-5,12,22H,6-11,13-14H2,1-3H3
• InChIKey: DXPZSDMMCUYDJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.3419516
• LogD (pH = 7.4): 1.5741469
• Log P: 2.2595394
• 摩尔折射率: 111.7133 cm^3
• 极化性: 42.311207 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7

Provided by Chembridge

• 质子供体: 1
• Log P: 0.9
• LOG S: -1.76
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6