4-(1H-imidazol-1-ylmethyl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 662667
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)(CC2)O)cn1)NCC1OCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)NCC1CCCO1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O2/c26-19(14-25-8-5-20-15-25)3-6-24(7-4-19)13-16-10-21-18(22-11-16)23-12-17-2-1-9-27-17/h5,8,10-11,15,17,26H,1-4,6-7,9,12-14H2,(H,21,22,23)
• InChIKey: ZVAGXPNUXSPKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.100731
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7098105
• LogD (pH = 7.4): -0.73646796
• Log P: -0.28995937
• 摩尔折射率: 105.2139 cm^3
• 极化性: 39.502712 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.17
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7