1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 721156
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: N1(C(CN(Cc2cnc(nc2)CC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H32N4/c1-4-19-20-10-17(11-21-19)12-22-8-5-9-23(13-16-6-7-16)18(14-22)15(2)3/h10-11,15-16,18H,4-9,12-14H2,1-3H3
• InChIKey: IWRMCEFLIGOTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-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): -0.67610085
• LogD (pH = 7.4): 0.09227912
• Log P: 3.0741343
• 摩尔折射率: 96.7882 cm^3
• 极化性: 37.696857 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6