N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 345889
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: Cc1nc(N(Cc2noc3c2CCCC3)C)c2c(n1)nccc2
• InChI: InChI=1S/C17H19N5O/c1-11-19-16-13(7-5-9-18-16)17(20-11)22(2)10-14-12-6-3-4-8-15(12)23-21-14/h5,7,9H,3-4,6,8,10H2,1-2H3
• InChIKey: UVLHFGKZDZVSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3726876
• LogD (pH = 7.4): 3.3727343
• Log P: 3.372735
• 摩尔折射率: 90.629 cm^3
• 极化性: 33.125904 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.43
• LOG S: -4.38
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3