8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 437205
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)N(C2(C1=O)CCN(c1c3c(nc(cc3C)C)ncn1)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H22N6O2/c1-11-9-12(2)21-14-13(11)15(20-10-19-14)24-7-5-18(6-8-24)16(25)22(3)17(26)23(18)4/h9-10H,5-8H2,1-4H3
• InChIKey: ZLEFRELYIQWWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.93323183
• LogD (pH = 7.4): 0.9414967
• Log P: 0.94160306
• 摩尔折射率: 98.9335 cm^3
• 极化性: 36.712193 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.89
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1