4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 830826
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cn2c(n1)ncc(c2)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-13(2)17-12-24(7-3-6-23(17)9-14-4-5-14)18(26)16-11-25-10-15(20)8-21-19(25)22-16/h8,10-11,13-14,17H,3-7,9,12H2,1-2H3
• InChIKey: MRXFGYRPXBZRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane
• 别名: 6-chloro-2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2545636
• LogD (pH = 7.4): 0.14154565
• Log P: 2.086909
• 摩尔折射率: 104.3661 cm^3
• 极化性: 39.32842 Å^3
• 极化表面积: 53.74 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: 2.55
• LOG S: -4.12
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4