2,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 423366
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(nc(sc1C)C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2nc(sc2C)C)CC1
• InChI: InChI=1S/C16H26N4OS/c1-12-14(18-13(2)22-12)15(21)17-10-16(4-5-16)11-20-8-6-19(3)7-9-20/h4-11H2,1-3H3,(H,17,21)
• InChIKey: XYNRNAILYKGTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.158298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4387144
• LogD (pH = 7.4): 0.33278382
• Log P: 1.2948039
• 摩尔折射率: 90.2582 cm^3
• 极化性: 34.494762 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5