4-(cyclopropylmethyl)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 608763
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-5-20-19-21-13(4)17(26-19)18(25)22-9-8-16(24)23(10-14-6-7-14)15(11-22)12(2)3/h12,14-15H,5-11H2,1-4H3,(H,20,21)
• InChIKey: BRQXLGPJNANAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.341138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9760224
• LogD (pH = 7.4): 1.9762025
• Log P: 1.9762049
• 摩尔折射率: 104.7165 cm^3
• 极化性: 39.420013 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6