4-methyl-2-(propan-2-yl)-6-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 355270
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: n1c(N2CCC(N3CC(CC3)COCCC)CC2)cc(nc1C(C)C)C
• Canonical SMILES: CCCOCC1CCN(C1)C1CCN(CC1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C21H36N4O/c1-5-12-26-15-18-6-9-25(14-18)19-7-10-24(11-8-19)20-13-17(4)22-21(23-20)16(2)3/h13,16,18-19H,5-12,14-15H2,1-4H3
• InChIKey: XPPOSLCRDWNVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-6-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-6-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-isopropyl-4-methyl-6-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0354697
• LogD (pH = 7.4): 1.1383512
• Log P: 3.6146102
• 摩尔折射率: 109.1991 cm^3
• 极化性: 41.58821 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.51
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7