5-methyl-4-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 845626
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCC1(CC1)CN1CCN(CC1)C)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C18H25N5O2S/c1-12-13-15(20-11-21-16(13)26-14(12)17(24)25)19-9-18(3-4-18)10-23-7-5-22(2)6-8-23/h11H,3-10H2,1-2H3,(H,24,25)(H,19,20,21)
• InChIKey: LTCRZUQCJUCURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9195273
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63641256
• LogD (pH = 7.4): -0.66214067
• Log P: -0.6346196
• 摩尔折射率: 104.4955 cm^3
• 极化性: 39.335712 Å^3
• 极化表面积: 81.59 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: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.72
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6