5-(propan-2-yl)-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 473273
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(c(C(C)C)cncn1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncncc1C(C)C
• InChI: InChI=1S/C22H35N5O/c1-17(2)20-14-23-16-24-21(20)25-12-7-19(8-13-25)27-11-5-6-18(15-27)22(28)26-9-3-4-10-26/h14,16-19H,3-13,15H2,1-2H3
• InChIKey: GUAXSIXJKBJDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-isopropyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(5-isopropylpyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1950859
• LogD (pH = 7.4): 0.20061646
• Log P: 2.2992773
• 摩尔折射率: 114.4908 cm^3
• 极化性: 43.29324 Å^3
• 极化表面积: 52.57 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: -4.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4