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

• ChemBase编号: 698409
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(nc(nc2c1cccn2)C)NCC1CCOCC1
• Canonical SMILES: Cc1nc(NCC2CCOCC2)c2c(n1)nccc2
• InChI: InChI=1S/C14H18N4O/c1-10-17-13-12(3-2-6-15-13)14(18-10)16-9-11-4-7-19-8-5-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,15,16,17,18)
• InChIKey: CHZOVESEOQVUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.076147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6218796
• LogD (pH = 7.4): 1.6219525
• Log P: 1.6219535
• 摩尔折射率: 76.6416 cm^3
• 极化性: 28.39694 Å^3
• 极化表面积: 59.93 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: 0.53
• LOG S: -3.04
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3