4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 384073
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C23H29N5/c1-2-4-18(5-3-1)7-12-27-13-8-20(16-27)19-9-14-28(15-10-19)23-21-6-11-24-22(21)25-17-26-23/h1-6,11,17,19-20H,7-10,12-16H2,(H,24,25,26)
• InChIKey: XOYDXQRSJARYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.621756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0004767
• LogD (pH = 7.4): 1.0395256
• Log P: 3.977057
• 摩尔折射率: 115.5582 cm^3
• 极化性: 44.09518 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.06
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5