2-methyl-N-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 862376
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: c1(nc(nc2c1cccn2)C)NCc1ncccc1
• Canonical SMILES: Cc1nc(NCc2ccccn2)c2c(n1)nccc2
• InChI: InChI=1S/C14H13N5/c1-10-18-13-12(6-4-8-16-13)14(19-10)17-9-11-5-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17,18,19)
• InChIKey: WFUSUPIVHOJVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.484615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9276901
• LogD (pH = 7.4): 1.9305865
• Log P: 1.9306235
• 摩尔折射率: 75.2816 cm^3
• 极化性: 27.922235 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.01
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3