4-methyl-6-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 737633
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(N2CCC(CC2)Oc2ccc(C(=O)N3CCCC3)cc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-15-14-19(24-21(22)23-15)25-12-8-18(9-13-25)28-17-6-4-16(5-7-17)20(27)26-10-2-3-11-26/h4-7,14,18H,2-3,8-13H2,1H3,(H2,22,23,24)
• InChIKey: LYAUMBDMFBTHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24708134
• LogD (pH = 7.4): 1.3823767
• Log P: 2.0894682
• 摩尔折射率: 111.0993 cm^3
• 极化性: 40.805122 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 2.12
• LOG S: -3.79
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4