4-(4-methylpiperazin-1-yl)-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 391256
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(cc(nc1N)c1ccc(C(N2CCOCC2)C)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H30N6O/c1-16(26-11-13-28-14-12-26)17-3-5-18(6-4-17)19-15-20(24-21(22)23-19)27-9-7-25(2)8-10-27/h3-6,15-16H,7-14H2,1-2H3,(H2,22,23,24)
• InChIKey: ITMLEOUFLVVDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.737734
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2273247
• LogD (pH = 7.4): 1.8539636
• Log P: 2.6217635
• 摩尔折射率: 114.9611 cm^3
• 极化性: 44.316906 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.16
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4