6-cyclopropyl-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 601596
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: C1(c2cc(ncn2)NCC(c2ccc(cc2)F)N(C)C)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)CNc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C17H21FN4/c1-22(2)16(13-5-7-14(18)8-6-13)10-19-17-9-15(12-3-4-12)20-11-21-17/h5-9,11-12,16H,3-4,10H2,1-2H3,(H,19,20,21)
• InChIKey: ABHDBDWPYLMGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
• 别名: (6-cyclopropylpyrimidin-4-yl)[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 19.464624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17898624
• LogD (pH = 7.4): 1.9162904
• Log P: 2.9737241
• 摩尔折射率: 87.7386 cm^3
• 极化性: 32.524834 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.47
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6