2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 396048
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H22FN5O/c1-13-16(15-4-2-5-17(21)19(15)24-13)12-18(27)26-10-6-14(7-11-26)25-20-22-8-3-9-23-20/h2-5,8-9,14,24H,6-7,10-12H2,1H3,(H,22,23,25)
• InChIKey: XVMMNHVJFAJLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
• 别名: N-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.483451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7271221
• LogD (pH = 7.4): 1.7303241
• Log P: 1.7303652
• 摩尔折射率: 103.7589 cm^3
• 极化性: 39.26391 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4