5-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 390257
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(C2CCN(CC2)CC2OCCC2)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: C1COC(C1)CN1CCC(CC1)n1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H30N6O/c1-2-9-26(8-1)21-23-14-17(15-24-21)20-22-7-12-27(20)18-5-10-25(11-6-18)16-19-4-3-13-28-19/h7,12,14-15,18-19H,1-6,8-11,13,16H2
• InChIKey: SFNFQIMWXMDKRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7678616
• LogD (pH = 7.4): 0.007085001
• Log P: 1.8177342
• 摩尔折射率: 121.2968 cm^3
• 极化性: 42.495197 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.63
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5