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

• ChemBase编号: 591892
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: N1(c2ncncc2CCC)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6/c1-2-4-17-13-21-15-24-19(17)26-12-7-18(14-26)16-5-10-25(11-6-16)20-22-8-3-9-23-20/h3,8-9,13,15-16,18H,2,4-7,10-12,14H2,1H3
• InChIKey: SOASUEJFDQREMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 5-propyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 5-propyl-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): 3.4059598
• LogD (pH = 7.4): 3.5445504
• Log P: 3.5466533
• 摩尔折射率: 106.5035 cm^3
• 极化性: 39.18217 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.7
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5