2-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 689053
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12c(N3CC4(CN(CC4)C)CC3)ncnc1nc(cc2C)C
• Canonical SMILES: CN1CCC2(C1)CCN(C2)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H23N5/c1-12-8-13(2)20-15-14(12)16(19-11-18-15)22-7-5-17(10-22)4-6-21(3)9-17/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: RRCLEYNNSGFSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.4]nonane
• 别名: 5,7-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]non-2-yl)pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2792764
• LogD (pH = 7.4): 0.25905606
• Log P: 1.9829012
• 摩尔折射率: 90.7718 cm^3
• 极化性: 33.955082 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.38
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 1