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

• ChemBase编号: 505642
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N5/c1-2-17-13-23-21(24-14-17)26-11-7-20(16-26)19-5-9-25(10-6-19)15-18-4-3-8-22-12-18/h3-4,8,12-14,19-20H,2,5-7,9-11,15-16H2,1H3
• InChIKey: DUDUTIWFGBPHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.083156735
• LogD (pH = 7.4): 1.8134981
• Log P: 3.0468178
• 摩尔折射率: 106.8819 cm^3
• 极化性: 40.468967 Å^3
• 极化表面积: 45.15 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: 3.12
• LOG S: -4.12
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4