4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 707028
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(CN(c2ncc(cn2)CC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H28N4O/c1-4-14-9-19-18(20-10-14)21-8-7-17(23)22(11-15-5-6-15)16(12-21)13(2)3/h9-10,13,15-16H,4-8,11-12H2,1-3H3
• InChIKey: ZQAAIGBFBRXWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.061809
• LogD (pH = 7.4): 3.0630674
• Log P: 3.0630834
• 摩尔折射率: 92.5261 cm^3
• 极化性: 35.133247 Å^3
• 极化表面积: 49.33 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: 3.63
• LOG S: -4.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5