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

• ChemBase编号: 773451
• 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)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CN(CC2)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5/c1-2-4-16-13-25(10-6-15(16)3-1)17-7-11-24(12-8-17)20-18-5-9-21-19(18)22-14-23-20/h1-5,9,14,17H,6-8,10-13H2,(H,21,22,23)
• InChIKey: OVPOHOUJNXXBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.567582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.579652
• LogD (pH = 7.4): 1.1743199
• Log P: 3.0096285
• 摩尔折射率: 101.8768 cm^3
• 极化性: 38.554077 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: 2.92
• LOG S: -3.12
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2