4-(2-amino-6-methylpyrimidin-4-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 535415
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CCOC)cc(nc1N)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H30N6O2/c1-14-12-15(21-17(19)20-14)24-9-8-22(2)18(13-24)5-4-16(25)23(7-6-18)10-11-26-3/h12H,4-11,13H2,1-3H3,(H2,19,20,21)
• InChIKey: GYNSJNHICMAUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 17.018188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.3280444
• LogD (pH = 7.4): -1.4247041
• Log P: 0.049648497
• 摩尔折射率: 103.4067 cm^3
• 极化性: 38.51205 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4