1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 514830
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1c(N2CCN(Cc3cc(F)ccc3)CCC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN5O/c21-17-4-1-3-16(13-17)14-24-8-2-9-25(12-11-24)20-22-7-5-19(23-20)26-10-6-18(27)15-26/h1,3-5,7,13,18,27H,2,6,8-12,14-15H2
• InChIKey: IEGMQQKNJMTTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-{2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1437787
• LogD (pH = 7.4): 1.9833467
• Log P: 2.571421
• 摩尔折射率: 106.4424 cm^3
• 极化性: 39.176125 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.73
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4