4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 614775
• 分子式: C20H28FN5
• 平均质量: 357.4682232
• 单一同位素质量: 357.23287414
• SMILES: n1c(N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(nc1N)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H28FN5/c1-14(2)18-13-26(19-11-15(3)23-20(22)24-19)10-4-9-25(18)12-16-5-7-17(21)8-6-16/h5-8,11,14,18H,4,9-10,12-13H2,1-3H3,(H2,22,23,24)
• InChIKey: CMRDTBJYBSGZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.020416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8956504
• LogD (pH = 7.4): 1.8797057
• Log P: 3.8117917
• 摩尔折射率: 105.8612 cm^3
• 极化性: 39.19048 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.07
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4