4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 386175
• 分子式: C17H30N4S
• 平均质量: 322.5119
• 单一同位素质量: 322.21911798
• SMILES: N1(C(CN(Cc2nc(sc2)NC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CNc1scc(n1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H30N4S/c1-13(2)16-11-20(10-15-12-22-17(18-3)19-15)7-4-8-21(16)9-14-5-6-14/h12-14,16H,4-11H2,1-3H3,(H,18,19)
• InChIKey: LMSZPGVIYTUDKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7250967
• LogD (pH = 7.4): -0.087129645
• Log P: 2.8036623
• 摩尔折射率: 95.2259 cm^3
• 极化性: 36.60723 Å^3
• 极化表面积: 31.4 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: 2.3
• LOG S: -2.51
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6