1-{2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 555937
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(N2CCN(Cc3c4c([nH]cc4)ccc3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H26N6O/c28-17-6-9-27(15-17)20-5-8-23-21(24-20)26-12-10-25(11-13-26)14-16-2-1-3-19-18(16)4-7-22-19/h1-5,7-8,17,22,28H,6,9-15H2
• InChIKey: KLGKJTKTHJVCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.816714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37436527
• LogD (pH = 7.4): 1.7588438
• Log P: 2.4675212
• 摩尔折射率: 112.4471 cm^3
• 极化性: 42.87364 Å^3
• 极化表面积: 71.52 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: 1.68
• LOG S: -2.39
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4