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

• ChemBase编号: 347486
• 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)CN(CC)CC)CCC1)C)N1CCCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)CC
• InChI: InChI=1S/C20H33N5O/c1-4-23(5-2)15-20(26)25-12-8-9-17(14-25)18-13-19(22-16(3)21-18)24-10-6-7-11-24/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: QYFWJJDRGXYQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: N,N-diethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49090326
• LogD (pH = 7.4): 1.6814479
• Log P: 2.432437
• 摩尔折射率: 106.991 cm^3
• 极化性: 40.337067 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6