N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 858076
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: n1c(nc(cc1N1CCC(NCC2(COCC)CCC2)CC1)C)N1CCCC1
• Canonical SMILES: CCOCC1(CCC1)CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C22H37N5O/c1-3-28-17-22(9-6-10-22)16-23-19-7-13-26(14-8-19)20-15-18(2)24-21(25-20)27-11-4-5-12-27/h15,19,23H,3-14,16-17H2,1-2H3
• InChIKey: AKYXVRHABAPCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9242923
• LogD (pH = 7.4): -0.19817036
• Log P: 3.0423026
• 摩尔折射率: 116.3435 cm^3
• 极化性: 43.915176 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.11
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 8