N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 582511
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(ncc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-14-18-11-10-15-6-4-5-9-19(15)27-18)16-12-23-21(24-13-16)25-17-7-2-1-3-8-17/h1-9,12-13,18H,10-11,14H2,(H,22,26)(H,23,24,25)/t18-/m1/s1
• InChIKey: CTNMANLEBFQEGN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.750767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.431032
• LogD (pH = 7.4): 3.4310355
• Log P: 3.4310374
• 摩尔折射率: 103.2626 cm^3
• 极化性: 38.937103 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5