1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 824331
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cn2c(n1)ncc(c2)Cl)C
• InChI: InChI=1S/C19H24ClN5O2/c1-12(2)16-11-23(6-5-17(26)25(16)8-13-3-4-13)18(27)15-10-24-9-14(20)7-21-19(24)22-15/h7,9-10,12-13,16H,3-6,8,11H2,1-2H3
• InChIKey: SYJHNHCLPNWFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-(cyclopropylmethyl)-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): 1.3637037
• LogD (pH = 7.4): 1.3637104
• Log P: 1.3637105
• 摩尔折射率: 103.8812 cm^3
• 极化性: 39.06103 Å^3
• 极化表面积: 70.81 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: 1.56
• LOG S: -3.38
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4