2-amino-N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 562945
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)NC2c3c(OC4(C2)CCCCC4)cccc3)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NC1CC2(CCCCC2)Oc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-13-15(12-22-19(21)23-13)18(25)24-16-11-20(9-5-2-6-10-20)26-17-8-4-3-7-14(16)17/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3,(H,24,25)(H2,21,22,23)
• InChIKey: QHJBRMOQNXAOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(3,4-dihydrospiro[chromene-2,1'-cyclohexan]-4-yl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.648963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3412774
• LogD (pH = 7.4): 2.3432992
• Log P: 2.343325
• 摩尔折射率: 100.4815 cm^3
• 极化性: 37.82564 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.7
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 2