3-(4-methyl-1,3-thiazol-5-yl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase编号: 556569
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)CCc2scnc2C)CC1
• InChI: InChI=1S/C17H28N4OS/c1-14-15(23-13-19-14)3-4-16(22)18-11-17(5-6-17)12-21-9-7-20(2)8-10-21/h13H,3-12H2,1-2H3,(H,18,22)
• InChIKey: DIENAILXSNRECH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.690307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9524062
• LogD (pH = 7.4): -0.18488868
• Log P: 0.8285717
• 摩尔折射率: 94.3152 cm^3
• 极化性: 36.60855 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7