2-[2-(dimethylamino)ethyl]-9-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707397
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)NC(C)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2ncnc(c2)NC(C)C)CCC1=O)C
• InChI: InChI=1S/C20H34N6O/c1-16(2)23-17-13-18(22-15-21-17)25-9-7-20(8-10-25)6-5-19(27)26(14-20)12-11-24(3)4/h13,15-16H,5-12,14H2,1-4H3,(H,21,22,23)
• InChIKey: OHUUOYGRJMFBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[6-(isopropylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[6-(isopropylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.776816
• LogD (pH = 7.4): 0.2415239
• Log P: 1.4960433
• 摩尔折射率: 112.3203 cm^3
• 极化性: 41.55343 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.34
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6