4-(methoxymethyl)-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 479646
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)COC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-28-15-18-13-20(23-16-22-18)24-11-6-19(7-12-24)26-10-4-5-17(14-26)21(27)25-8-2-3-9-25/h13,16-17,19H,2-12,14-15H2,1H3
• InChIKey: QAVWHVIIMUCUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-[6-(methoxymethyl)pyrimidin-4-yl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3782606
• LogD (pH = 7.4): -1.0658686
• Log P: 1.0115167
• 摩尔折射率: 111.3449 cm^3
• 极化性: 42.22458 Å^3
• 极化表面积: 61.8 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: 0.83
• LOG S: -2.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5