4-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 371371
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c2c(cc1)cc(CN1CCC(c3nc(ncc3)N)CC1)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H25N5/c1-2-25-12-8-17-13-15(3-4-19(17)25)14-24-10-6-16(7-11-24)18-5-9-22-20(21)23-18/h3-5,8-9,12-13,16H,2,6-7,10-11,14H2,1H3,(H2,21,22,23)
• InChIKey: VUCLLNDHKNIMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(1-ethylindol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24832247
• LogD (pH = 7.4): 1.3847378
• Log P: 2.9213107
• 摩尔折射率: 103.0309 cm^3
• 极化性: 39.88532 Å^3
• 极化表面积: 59.97 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: 1
• Log P: 2.25
• LOG S: -2.56
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 4