6-amino-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one

• ChemBase编号: 472012
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCCCCN)CCC1)C)N1CCCC1
• Canonical SMILES: NCCCCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-16-22-18(14-19(23-16)24-11-5-6-12-24)17-8-7-13-25(15-17)20(26)9-3-2-4-10-21/h14,17H,2-13,15,21H2,1H3
• InChIKey: VMKXZSAXYFJFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one
• IUPAC传统名: 6-amino-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}hexan-1-one
• 别名: (6-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-6-oxohexyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3586177
• LogD (pH = 7.4): -0.43233696
• Log P: 2.2385705
• 摩尔折射率: 106.0809 cm^3
• 极化性: 40.337067 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7