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

• ChemBase编号: 707163
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CC(c3c(ccc(c3)OC)OC)CC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nc(C)nc2c1CCNC2)OC
• InChI: InChI=1S/C20H26N4O2/c1-13-22-18-11-21-8-6-16(18)20(23-13)24-9-7-14(12-24)17-10-15(25-2)4-5-19(17)26-3/h4-5,10,14,21H,6-9,11-12H2,1-3H3
• InChIKey: GHYIUAMWJYKZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2845779
• LogD (pH = 7.4): 2.0207772
• Log P: 2.6194782
• 摩尔折射率: 103.1582 cm^3
• 极化性: 38.868774 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.08
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4