6-{4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 863837
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H22FN7/c1-11-13-8-12(19)2-3-14(13)22-15(11)10-25-4-6-26(7-5-25)17-9-16(20)23-18(21)24-17/h2-3,8-9,22H,4-7,10H2,1H3,(H4,20,21,23,24)
• InChIKey: ULIXSABLPADKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.623426
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.44885927
• LogD (pH = 7.4): 2.2476292
• Log P: 2.6141076
• 摩尔折射率: 104.009 cm^3
• 极化性: 38.16341 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -2.77
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3