2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 509185
• 分子式: C12H12N6S
• 平均质量: 272.32888
• 单一同位素质量: 272.08441541
• SMILES: c1(nc(nc2c1cccn2)C)NCc1c(nns1)C
• Canonical SMILES: Cc1nc(NCc2snnc2C)c2c(n1)nccc2
• InChI: InChI=1S/C12H12N6S/c1-7-10(19-18-17-7)6-14-12-9-4-3-5-13-11(9)15-8(2)16-12/h3-5H,6H2,1-2H3,(H,13,14,15,16)
• InChIKey: YUPSTFNDQJCHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.744093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6997544
• LogD (pH = 7.4): 1.69982
• Log P: 1.6998209
• 摩尔折射率: 76.6343 cm^3
• 极化性: 27.5321 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 3