5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase编号: 371119
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H23N5O3/c25-17(24-7-9-27-19(13-24)12-20-6-8-26-14-19)15-10-21-18(22-11-15)23-16-4-2-1-3-5-16/h1-5,10-11,20H,6-9,12-14H2,(H,21,22,23)
• InChIKey: GWPYQMOUJFQVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N-phenylpyrimidin-2-amine
• 别名: 5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.808945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3762336
• LogD (pH = 7.4): -0.88510716
• Log P: 0.64857113
• 摩尔折射率: 100.4595 cm^3
• 极化性: 38.32148 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.63
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 3