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

• ChemBase编号: 593417
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)c(C(C)C)cncn1
• Canonical SMILES: CC(c1cncnc1N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H31N5/c1-17(2)21-13-24-16-25-22(21)27-11-7-20(15-27)19-5-9-26(10-6-19)14-18-4-3-8-23-12-18/h3-4,8,12-13,16-17,19-20H,5-7,9-11,14-15H2,1-2H3
• InChIKey: FTQKLVWQNHNCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC传统名: 5-isopropyl-4-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• 别名: 5-isopropyl-4-{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): 0.15783003
• LogD (pH = 7.4): 2.0142903
• Log P: 3.2495084
• 摩尔折射率: 111.798 cm^3
• 极化性: 42.3091 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: 2.44
• LOG S: -1.64
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5