N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 699430
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)NCC2CN(Cc3nc(ncc3)CC)CC2)c(cco1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C18H24N4O2/c1-3-16-19-7-4-15(21-16)12-22-8-5-14(11-22)10-20-18(23)17-13(2)6-9-24-17/h4,6-7,9,14H,3,5,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: GLCNIZKUAJMHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027795631
• LogD (pH = 7.4): 1.5270569
• Log P: 1.7448325
• 摩尔折射率: 93.0405 cm^3
• 极化性: 35.06186 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6