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

• ChemBase编号: 620100
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(N2CCC(C3CN(Cc4cnc(nc4)CC)CC3)CC2)ncccn1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6/c1-2-19-23-12-16(13-24-19)14-25-9-4-18(15-25)17-5-10-26(11-6-17)20-21-7-3-8-22-20/h3,7-8,12-13,17-18H,2,4-6,9-11,14-15H2,1H3
• InChIKey: FWWZYHUDQXHIMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.09

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62067306
• LogD (pH = 7.4): 1.1083641
• Log P: 2.5080671
• 摩尔折射率: 105.3122 cm^3
• 极化性: 39.570797 Å^3
• 极化表面积: 58.04 Å^2