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

• ChemBase编号: 407234
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(N2CC(c3c(ccc(c3)OC)OC)CC2)c2c(ncn1)CCC2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ncnc2c1CCC2)OC
• InChI: InChI=1S/C19H23N3O2/c1-23-14-6-7-18(24-2)16(10-14)13-8-9-22(11-13)19-15-4-3-5-17(15)20-12-21-19/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3
• InChIKey: KUYXRHVPPCOCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2,5-dimethoxyphenyl)pyrrolidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2,5-dimethoxyphenyl)pyrrolidine
• 别名: 4-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9023082
• LogD (pH = 7.4): 3.217061
• Log P: 3.2230701
• 摩尔折射率: 94.9558 cm^3
• 极化性: 35.50264 Å^3
• 极化表面积: 47.48 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.29
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4