1-(cyclopropylmethyl)-4-(2-methylpyrimidine-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 363744
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)17-12-22(8-4-7-21(17)11-15-5-6-15)18(23)16-9-19-14(3)20-10-16/h9-10,13,15,17H,4-8,11-12H2,1-3H3
• InChIKey: MICWCWNWMXBWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2-methylpyrimidine-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(2-methylpyrimidine-5-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(2-methyl-5-pyrimidinyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6612864
• LogD (pH = 7.4): -0.13396715
• Log P: 1.7420299
• 摩尔折射率: 92.4904 cm^3
• 极化性: 35.307064 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4