2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 679513
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(CC(=O)N2CCN(C3CCCC3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-16(14(2)21-18(19)20-13)12-17(24)23-9-5-8-22(10-11-23)15-6-3-4-7-15/h15H,3-12H2,1-2H3,(H2,19,20,21)
• InChIKey: FLAAHYCDBFJWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethanone
• 别名: 5-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6850798
• LogD (pH = 7.4): -0.97246295
• Log P: 0.70227486
• 摩尔折射率: 96.8036 cm^3
• 极化性: 36.581223 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3