5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 426019
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C19H32N4OS/c1-5-20-19-21-14(4)17(25-19)18(24)23-10-6-9-22(11-15-7-8-15)16(12-23)13(2)3/h13,15-16H,5-12H2,1-4H3,(H,20,21)
• InChIKey: WJWIBMFMFQURJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.341517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49002245
• LogD (pH = 7.4): 1.1139103
• Log P: 2.6994035
• 摩尔折射率: 105.2014 cm^3
• 极化性: 39.70126 Å^3
• 极化表面积: 48.47 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: 2.34
• LOG S: -3.86
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6