1-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 391898
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(c1nc(N3CC(CC3)O)ccn1)C2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C19H20ClN5O/c20-12-1-2-16-14(9-12)15-11-25(8-5-17(15)22-16)19-21-6-3-18(23-19)24-7-4-13(26)10-24/h1-3,6,9,13,22,26H,4-5,7-8,10-11H2
• InChIKey: QRNQUVHICBEZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-[2-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-4-pyrimidinyl]-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• Log P: 2.93
• LOG S: -4.4
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 104.4993 cm^3
• 极化性: 39.442234 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
• Acid pKa: 14.784849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8314428
• LogD (pH = 7.4): 2.8522894
• Log P: 2.9556346