1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 705718
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H27N5O/c28-16-8-11-27(12-9-16)21-7-10-23-22(26-21)24-14-15-5-6-20-18(13-15)17-3-1-2-4-19(17)25-20/h5-7,10,13,16,25,28H,1-4,8-9,11-12,14H2,(H,23,24,26)
• InChIKey: GIIKDJOWKHDVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.653446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.031687
• LogD (pH = 7.4): 3.1013095
• Log P: 3.2614436
• 摩尔折射率: 114.5413 cm^3
• 极化性: 43.031536 Å^3
• 极化表面积: 77.07 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: 3
• Log P: 2.83
• LOG S: -4.37
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4