2-(dimethylamino)-8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 825905
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: C1(=NC2(C(=O)N1)CCN(c1nc(nc(c1)C1CCNCC1)C)CC2)N(C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-13-21-15(14-4-8-20-9-5-14)12-16(22-13)26-10-6-19(7-11-26)17(27)23-18(24-19)25(2)3/h12,14,20H,4-11H2,1-3H3,(H,23,24,27)
• InChIKey: VDXVPLMDSIXISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.027173
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7191865
• LogD (pH = 7.4): -1.4183452
• Log P: 1.0865176
• 摩尔折射率: 105.9093 cm^3
• 极化性: 39.57247 Å^3
• 极化表面积: 85.75 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.08
• 极化表面积: 85.75 Å^2