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

• ChemBase编号: 536818
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: N1(C(CN(c2cc(ncn2)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)c1ncnc(c1)N)C
• InChI: InChI=1S/C19H26FN5/c1-14(2)17-12-25(19-10-18(21)22-13-23-19)9-3-8-24(17)11-15-4-6-16(20)7-5-15/h4-7,10,13-14,17H,3,8-9,11-12H2,1-2H3,(H2,21,22,23)
• InChIKey: JFQOQECGUNSBSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5788472
• LogD (pH = 7.4): 2.0903137
• Log P: 3.596093
• 摩尔折射率: 101.6372 cm^3
• 极化性: 37.423656 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: 3.34
• LOG S: -3.55
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4