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

• ChemBase编号: 315668
• 分子式: C19H23FN4
• 平均质量: 326.4111232
• 单一同位素质量: 326.19067498
• SMILES: c1(ncc(CN2CC=C(c3ccc(cc3)F)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(=CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4/c1-14(2)23-19-21-11-15(12-22-19)13-24-9-7-17(8-10-24)16-3-5-18(20)6-4-16/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,21,22,23)
• InChIKey: FSLQQYOWRCXBKV-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-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2681129
• LogD (pH = 7.4): 2.8879704
• Log P: 3.2190318
• 摩尔折射率: 98.2702 cm^3
• 极化性: 36.119595 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.82
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5