9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 529256
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1nc(nc(c1)CC(C)C)N)CC2
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)10-13-11-14(22-17(19)21-13)15(25)24-7-4-18(5-8-24)16(26)20-6-9-23(18)3/h11-12H,4-10H2,1-3H3,(H,20,26)(H2,19,21,22)
• InChIKey: DUWRRTWPVNFYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.394589
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0659071
• LogD (pH = 7.4): 0.051871974
• Log P: 0.12507714
• 摩尔折射率: 100.5619 cm^3
• 极化性: 37.69467 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3