N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 838770
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)NCC2CN(Cc3cnc(nc3)OC)CC2)c(cco1)C
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-4-6-24-15(12)16(22)18-7-13-3-5-21(10-13)11-14-8-19-17(23-2)20-9-14/h4,6,8-9,13H,3,5,7,10-11H2,1-2H3,(H,18,22)
• InChIKey: OFANFOIPEVXMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0671719
• LogD (pH = 7.4): 0.6100988
• Log P: 1.0277027
• 摩尔折射率: 90.7206 cm^3
• 极化性: 34.009197 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6