1-methyl-3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 478781
• 分子式: C25H33N5S
• 平均质量: 435.62802
• 单一同位素质量: 435.24566708
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H33N5S/c1-28-17-21(22-8-2-3-9-24(22)28)19-30-14-6-7-20(18-30)23-10-11-26-25(27-23)31-16-15-29-12-4-5-13-29/h2-3,8-11,17,20H,4-7,12-16,18-19H2,1H3
• InChIKey: FXPCWUGKXAVKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}indole
• 别名: 1-methyl-3-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6171769
• LogD (pH = 7.4): 1.7828258
• Log P: 4.34231
• 摩尔折射率: 131.9501 cm^3
• 极化性: 51.84384 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.27
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7