ethyl 2-{methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

• ChemBase编号: 706573
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(ncc(cn1)CNCc1cc2c(OC(C2)C)cc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNCc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-26-19(25)13-24(3)20-22-11-16(12-23-20)10-21-9-15-5-6-18-17(8-15)7-14(2)27-18/h5-6,8,11-12,14,21H,4,7,9-10,13H2,1-3H3
• InChIKey: DAMACTWHGVMWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• IUPAC传统名: ethyl 2-{methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
• 别名: ethyl {methyl[5-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26853517
• LogD (pH = 7.4): 1.4485005
• Log P: 2.398865
• 摩尔折射率: 104.7514 cm^3
• 极化性: 39.839947 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.6
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9