methyl 6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 570287
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-14-6-3-4-7-16(14)21-8-5-9-22(11-10-21)17-12-15(18(23)24-2)19-13-20-17/h3-4,6-7,12-13H,5,8-11H2,1-2H3
• InChIKey: LDSSTPJYHWBKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1790125
• LogD (pH = 7.4): 3.2521684
• Log P: 3.253185
• 摩尔折射率: 95.5729 cm^3
• 极化性: 35.08702 Å^3
• 极化表面积: 58.56 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: 2.45
• LOG S: -3.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4