4-(4-methylpiperazin-1-yl)-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 735847
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(cc(nc1N)c1cc(CN2CCOCC2)ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H28N6O/c1-24-5-7-26(8-6-24)19-14-18(22-20(21)23-19)17-4-2-3-16(13-17)15-25-9-11-27-12-10-25/h2-4,13-14H,5-12,15H2,1H3,(H2,21,22,23)
• InChIKey: VLXBSXFOHAJXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.736563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1788838
• LogD (pH = 7.4): 1.611112
• Log P: 2.2051885
• 摩尔折射率: 110.5423 cm^3
• 极化性: 42.472897 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: 1.03
• LOG S: -1.76
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4