5-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 781272
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cnc(nc3)N)CC2)cc1
• Canonical SMILES: Nc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c22-21-23-13-16(14-24-21)15-25-11-7-19(8-12-25)28-18-5-3-17(4-6-18)20(27)26-9-1-2-10-26/h3-6,13-14,19H,1-2,7-12,15H2,(H2,22,23,24)
• InChIKey: YMVUIGVJLYJKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: 5-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7273801
• LogD (pH = 7.4): 0.8804373
• Log P: 1.1969934
• 摩尔折射率: 110.3084 cm^3
• 极化性: 41.265224 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.48
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5