5-ethyl-2-methyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 637238
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(N2CC(C3CCN(c4ncccn4)CC3)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H28N6/c1-3-16-13-23-15(2)24-19(16)26-12-7-18(14-26)17-5-10-25(11-6-17)20-21-8-4-9-22-20/h4,8-9,13,17-18H,3,5-7,10-12,14H2,1-2H3
• InChIKey: VCUKSLPJWBIPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0138361
• LogD (pH = 7.4): 3.6560056
• Log P: 3.6759417
• 摩尔折射率: 106.5269 cm^3
• 极化性: 39.105415 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.49
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4