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

• ChemBase编号: 346440
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H23N5O/c1-11-6-12(2)20-16-14(11)15(18-10-19-16)17-7-13-8-21(3)4-5-22-9-13/h6,10,13H,4-5,7-9H2,1-3H3,(H,17,18,19,20)
• InChIKey: ROBWGYUMNYXGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.736055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6371009
• LogD (pH = 7.4): 0.14080602
• Log P: 1.0983518
• 摩尔折射率: 90.0074 cm^3
• 极化性: 33.528896 Å^3
• 极化表面积: 63.17 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: 1.62
• LOG S: -1.77
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 3