5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 620734
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(ncc(CN2CC=C(c3ccc(cc3)F)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H25FN4O/c22-19-5-3-17(4-6-19)18-7-9-26(10-8-18)15-16-12-23-21(24-13-16)25-14-20-2-1-11-27-20/h3-7,12-13,20H,1-2,8-11,14-15H2,(H,23,24,25)
• InChIKey: KLFWOGJADYSVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.62915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91326046
• LogD (pH = 7.4): 2.5331442
• Log P: 2.8642378
• 摩尔折射率: 107.3575 cm^3
• 极化性: 39.76996 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.38
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6