2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 542952
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N(CC2Oc3c(C2)cccc3)C)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(CC1Cc2c(O1)cccc2)C)C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)14-9-15(21-18(19)20-14)17(23)22(3)10-13-8-12-6-4-5-7-16(12)24-13/h4-7,9,11,13H,8,10H2,1-3H3,(H2,19,20,21)
• InChIKey: QAMLJJCCXAQTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-isopropyl-N-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-isopropyl-N-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.131752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7015693
• LogD (pH = 7.4): 2.70203
• Log P: 2.7020357
• 摩尔折射率: 93.1934 cm^3
• 极化性: 34.87762 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.47
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4