4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 666558
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: n1c2c(sc1CNc1nc(ccn1)C)CCCC2
• Canonical SMILES: Cc1ccnc(n1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C13H16N4S/c1-9-6-7-14-13(16-9)15-8-12-17-10-4-2-3-5-11(10)18-12/h6-7H,2-5,8H2,1H3,(H,14,15,16)
• InChIKey: VKXBSNRIRLBZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.776428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2234776
• LogD (pH = 7.4): 2.2473977
• Log P: 2.2477117
• 摩尔折射率: 73.5981 cm^3
• 极化性: 27.139194 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.12
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3