4-({[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)azepan-4-ol

• ChemBase编号: 644764
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: c1(nc(cc(n1)C(F)(F)F)NCC1(CCNCCC1)O)N1CCCC1
• Canonical SMILES: OC1(CCNCCC1)CNc1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23)
• InChIKey: VWMRFOSHXAARPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)azepan-4-ol
• IUPAC传统名: 4-({[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)azepan-4-ol
• 别名: 4-({[2-(1-pyrrolidinyl)-6-(trifluoromethyl)-4-pyrimidinyl]amino}methyl)-4-azepanol

理论计算性质

JChem

• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.362182
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2767345
• LogD (pH = 7.4): -0.6364536
• Log P: 1.9680848
• 摩尔折射率: 91.7298 cm^3
• 极化性: 32.924034 Å^3

Provided by Chembridge

• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 3.55
• LOG S: -3.84