1-methyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 637958
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c12n(c(cc(n1)C(=O)N1CC3(N(CC1)C)CCC(=O)NCC3)C(C)C)ncn2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H27N7O2/c1-13(2)15-10-14(23-18-21-12-22-26(15)18)17(28)25-9-8-24(3)19(11-25)5-4-16(27)20-7-6-19/h10,12-13H,4-9,11H2,1-3H3,(H,20,27)
• InChIKey: LMCATVMBAHAYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.054122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9987662
• LogD (pH = 7.4): -0.3122744
• Log P: 0.12293275
• 摩尔折射率: 117.0142 cm^3
• 极化性: 39.552536 Å^3
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -2.04
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 2