5-ethyl-2-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 768201
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(ncc1CC)C)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1ncnc(c1)N1CCCC1)C
• InChI: InChI=1S/C20H28N6/c1-3-16-13-21-15(2)24-20(16)26-10-6-17(7-11-26)18-12-19(23-14-22-18)25-8-4-5-9-25/h12-14,17H,3-11H2,1-2H3
• InChIKey: CVJBEVRRRSFSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9430583
• LogD (pH = 7.4): 3.8867915
• Log P: 3.912447
• 摩尔折射率: 107.0661 cm^3
• 极化性: 39.021942 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: 2.43
• LOG S: -3.85
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4