1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 394726
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CC(CC2)N1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5/c1-2-4-16-13-17(6-5-15(16)3-1)24-9-11-25(12-10-24)20-18-7-8-21-19(18)22-14-23-20/h1-4,7-8,14,17H,5-6,9-13H2,(H,21,22,23)
• InChIKey: HRUGNDUAIBODAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 4-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.563169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02939191
• LogD (pH = 7.4): 2.3383067
• Log P: 3.622939
• 摩尔折射率: 101.502 cm^3
• 极化性: 38.4783 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.34
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2