4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 843928
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nc(nc2c1CCC2)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C19H30N6O/c1-3-24-10-9-19(8-7-16(24)26)13-25(12-11-23(19)2)17-14-5-4-6-15(14)21-18(20)22-17/h3-13H2,1-2H3,(H2,20,21,22)
• InChIKey: MDCHBMLNEKINHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 17.686989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.96698
• LogD (pH = 7.4): 0.08447487
• Log P: 1.2036633
• 摩尔折射率: 104.9777 cm^3
• 极化性: 38.838974 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2