2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 639727
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H18N4O2/c1-10-13(8-19-16(17)20-10)15(21)18-9-14-12-5-3-2-4-11(12)6-7-22-14/h2-5,8,14H,6-7,9H2,1H3,(H,18,21)(H2,17,19,20)
• InChIKey: ZHTDYAUMGHZDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.880378
• LogD (pH = 7.4): 0.8824092
• Log P: 0.88243526
• 摩尔折射率: 84.5712 cm^3
• 极化性: 31.134598 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.5
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3