N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 795056
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c12nc(sc1CCCC2Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H19N5S/c1-9-7-10(2)20-16-14(9)17(19-8-18-16)22-12-5-4-6-13-15(12)21-11(3)23-13/h7-8,12H,4-6H2,1-3H3,(H,18,19,20,22)
• InChIKey: QPZPUELYCZGNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: 5,7-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.669626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0932786
• LogD (pH = 7.4): 3.1054888
• Log P: 3.105646
• 摩尔折射率: 94.2909 cm^3
• 极化性: 34.832863 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 2