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

• ChemBase编号: 439715
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H28N4OS/c1-12(2)15-10-21(8-4-7-20(15)9-13-5-6-13)16(22)14-11-23-17(18-3)19-14/h11-13,15H,4-10H2,1-3H3,(H,18,19)
• InChIKey: MITSPOZLJWAAGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83975327
• LogD (pH = 7.4): 0.6255967
• Log P: 2.4646363
• 摩尔折射率: 95.7052 cm^3
• 极化性: 36.10356 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 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: -2.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5