2-methyl-N-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 472214
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC2c3nc(sc3CCC2)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C19H24N6S/c1-4-10-25-12(2)14(11-21-25)15-8-9-20-19(23-15)24-16-6-5-7-17-18(16)22-13(3)26-17/h8-9,11,16H,4-7,10H2,1-3H3,(H,20,23,24)
• InChIKey: ITSXLWHCPUSLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: 2-methyl-N-[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: 2-methyl-N-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• Acid pKa: 13.447391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.597336
• LogD (pH = 7.4): 3.6022873
• Log P: 3.6023512
• 摩尔折射率: 116.8865 cm^3
• 极化性: 40.329132 Å^3
• 极化表面积: 68.52 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: 3.44
• LOG S: -4.82
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5