2-(methoxymethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 760487
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C18H23N3O2/c1-22-13-18-19-10-14(11-20-18)12-21-9-5-7-16(21)15-6-3-4-8-17(15)23-2/h3-4,6,8,10-11,16H,5,7,9,12-13H2,1-2H3
• InChIKey: UGUBDFQWBKBEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14331241
• LogD (pH = 7.4): 1.8178247
• Log P: 2.2226746
• 摩尔折射率: 90.6298 cm^3
• 极化性: 35.02054 Å^3
• 极化表面积: 47.48 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: 1.11
• LOG S: -1.43
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6