4-methyl-6-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 581019
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-17-15-20(26-21(23)25-17)27-11-7-19(8-12-27)24-16-22(9-13-28-14-10-22)18-5-3-2-4-6-18/h2-6,15,19,24H,7-14,16H2,1H3,(H2,23,25,26)
• InChIKey: NLWYAZREEKLIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[(4-phenyloxan-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7609572
• LogD (pH = 7.4): -1.1115
• Log P: 2.310817
• 摩尔折射率: 114.6453 cm^3
• 极化性: 43.11221 Å^3
• 极化表面积: 76.3 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.2
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5