4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 736060
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(c2cc(ncn2)COC)CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H23N3O3/c1-22-11-14-9-17(20-12-19-14)21-8-7-13(10-21)15-5-4-6-16(23-2)18(15)24-3/h4-6,9,12-13H,7-8,10-11H2,1-3H3
• InChIKey: LWGINBGGBHMVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2861736
• LogD (pH = 7.4): 2.298557
• Log P: 2.2987173
• 摩尔折射率: 93.5433 cm^3
• 极化性: 35.24272 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6