5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 586264
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C
• InChI: InChI=1S/C19H22ClN5/c1-12(2)23-19-21-8-13(9-22-19)10-25-6-5-18-16(11-25)15-7-14(20)3-4-17(15)24-18/h3-4,7-9,12,24H,5-6,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: ZVVRVIGKZCFWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-isopropylpyrimidin-2-amine
• 别名: 5-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-N-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.326174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6802843
• LogD (pH = 7.4): 3.0665324
• Log P: 3.0745473
• 摩尔折射率: 104.3736 cm^3
• 极化性: 39.944977 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.43
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4