2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 713027
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: n1c(sc2c1CCCC2)CCNc1nc(nc2c1cccn2)C
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)CCCC3)c2c(n1)nccc2
• InChI: InChI=1S/C17H19N5S/c1-11-20-16-12(5-4-9-18-16)17(21-11)19-10-8-15-22-13-6-2-3-7-14(13)23-15/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,19,20,21)
• InChIKey: LLIDBCJFORCRNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.848526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4143472
• LogD (pH = 7.4): 3.4194624
• Log P: 3.419528
• 摩尔折射率: 94.192 cm^3
• 极化性: 34.830128 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.36
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4