N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 444380
• 分子式: C27H31N7O2
• 平均质量: 485.58074
• 单一同位素质量: 485.25392327
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1)C
• Canonical SMILES: CN(C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C27H31N7O2/c1-21-19-22-7-3-4-8-23(22)34(21)18-13-31(2)27(35)20-36-26-11-10-25(29-30-26)33-16-14-32(15-17-33)24-9-5-6-12-28-24/h3-12,19H,13-18,20H2,1-2H3
• InChIKey: GKWPBWVOISACHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.541626
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6046057
• LogD (pH = 7.4): 3.4302843
• Log P: 3.472229
• 摩尔折射率: 142.9105 cm^3
• 极化性: 53.81074 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -7.11
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8