1-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 575226
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(N2Cc3c(c4c([nH]3)cccc4)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H23N5O/c26-14-4-3-10-24(12-14)19-7-9-21-20(23-19)25-11-8-16-15-5-1-2-6-17(15)22-18(16)13-25/h1-2,5-7,9,14,22,26H,3-4,8,10-13H2
• InChIKey: USJLXSAIGJZEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-[2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.85808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.979414
• LogD (pH = 7.4): 2.9966362
• Log P: 3.097654
• 摩尔折射率: 104.2287 cm^3
• 极化性: 39.425194 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 3.28
• LOG S: -4.55
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 2