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

• ChemBase编号: 438432
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H25N5O/c27-15-8-10-26(13-15)20-7-9-22-21(25-20)23-12-14-5-6-19-17(11-14)16-3-1-2-4-18(16)24-19/h5-7,9,11,15,24,27H,1-4,8,10,12-13H2,(H,22,23,25)
• InChIKey: YNQHAOMVACVORZ-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}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.516279
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9812663
• LogD (pH = 7.4): 3.0480678
• Log P: 3.2014837
• 摩尔折射率: 109.6759 cm^3
• 极化性: 41.18743 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: 2.06
• LOG S: -3.61
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4