4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 780235
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H25N5O/c1-13-16-11-15(26-2)3-4-18(16)23-19(13)12-25-9-6-14(7-10-25)17-5-8-22-20(21)24-17/h3-5,8,11,14,23H,6-7,9-10,12H2,1-2H3,(H2,21,22,24)
• InChIKey: WSHJMBJTBGCRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.573555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3430328
• LogD (pH = 7.4): 1.3956487
• Log P: 2.6165779
• 摩尔折射率: 104.7675 cm^3
• 极化性: 40.536377 Å^3
• 极化表面积: 80.06 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.21
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4