3-(1H-indol-3-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 572717
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O/c26-19(7-6-15-14-23-18-5-2-1-4-17(15)18)25-12-8-16(9-13-25)24-20-21-10-3-11-22-20/h1-5,10-11,14,16,23H,6-9,12-13H2,(H,21,22,24)
• InChIKey: WMUSJVMENDMDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
• 别名: N-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.126249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8294274
• LogD (pH = 7.4): 1.8326296
• Log P: 1.8326706
• 摩尔折射率: 102.9938 cm^3
• 极化性: 39.6929 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5