4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 548214
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(nc(cc1N1CC2(N(CC1)C)CCN(C(=O)CC2)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H32N6O/c1-6-15-13-16(21-18(20-15)22(2)3)25-12-11-24(5)19(14-25)8-7-17(26)23(4)10-9-19/h13H,6-12,14H2,1-5H3
• InChIKey: CETNPKMJNOAKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2770283
• LogD (pH = 7.4): 0.6211222
• Log P: 1.7341297
• 摩尔折射率: 106.7183 cm^3
• 极化性: 39.639584 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3