methyl 2-{[6-amino-2-(diethylamino)pyrimidin-4-yl](methyl)amino}acetate

• ChemBase编号: 756754
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1c(nc(cc1N(CC(=O)OC)C)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N(CC(=O)OC)C)CC
• InChI: InChI=1S/C12H21N5O2/c1-5-17(6-2)12-14-9(13)7-10(15-12)16(3)8-11(18)19-4/h7H,5-6,8H2,1-4H3,(H2,13,14,15)
• InChIKey: ZVDJWCYPMYJWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[6-amino-2-(diethylamino)pyrimidin-4-yl](methyl)amino}acetate
• IUPAC传统名: methyl 2-{[6-amino-2-(diethylamino)pyrimidin-4-yl](methyl)amino}acetate
• 别名: methyl [[6-amino-2-(diethylamino)pyrimidin-4-yl](methyl)amino]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6328566
• LogD (pH = 7.4): 1.6419741
• Log P: 1.6420916
• 摩尔折射率: 77.2038 cm^3
• 极化性: 27.482725 Å^3
• 极化表面积: 84.58 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: 2.33
• LOG S: -3.14
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7