1-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 691720
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(nc(nc(c1)CC)C)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H32N4/c1-5-17-11-19(21-15(4)20-17)23-10-6-9-22(12-16-7-8-16)18(13-23)14(2)3/h11,14,16,18H,5-10,12-13H2,1-4H3
• InChIKey: CWXWINMYWCOVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37733957
• LogD (pH = 7.4): 1.5423687
• Log P: 4.1716604
• 摩尔折射率: 97.5791 cm^3
• 极化性: 37.22086 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.91
• LOG S: -3.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5