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

• ChemBase编号: 382302
• 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(occ1)C
• Canonical SMILES: COc1ncc(cn1)CN1CCC(C1)CNC(=O)c1ccoc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-15(4-6-24-12)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: WFRDISDVSJGCFU-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)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-({1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.483844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.325997
• LogD (pH = 7.4): 0.35987008
• Log P: 0.7938415
• 摩尔折射率: 90.9516 cm^3
• 极化性: 34.00835 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: 0.55
• LOG S: -2.08
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6