5-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)pyrimidin-2-amine

• ChemBase编号: 462730
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: c1(ncc(CN(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)cn1)N
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cnc(nc1)N
• InChI: InChI=1S/C21H38N6O/c1-3-27-8-4-5-20(27)17-26(16-19-13-23-21(22)24-14-19)15-18-6-9-25(10-7-18)11-12-28-2/h13-14,18,20H,3-12,15-17H2,1-2H3,(H2,22,23,24)
• InChIKey: UYBXLUBJVLSEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)pyrimidin-2-amine
• 别名: 5-[([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.9990144
• LogD (pH = 7.4): -2.842344
• Log P: 1.1224407
• 摩尔折射率: 117.2029 cm^3
• 极化性: 44.798237 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: 0.23
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8