methyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

• ChemBase编号: 403087
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(C(=O)OC)cccn1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COC(=O)c1cccnc1N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-14-13-15(6-8-19-14)21-9-4-10-22(12-11-21)17-16(18(23)24-2)5-3-7-20-17/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: INXRRDWNDKPAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6526774
• LogD (pH = 7.4): 0.9194552
• Log P: 2.173449
• 摩尔折射率: 94.5171 cm^3
• 极化性: 35.071396 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: 2.16
• LOG S: -3.42
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4