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

• ChemBase编号: 829865
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H18N6O3/c25-17(21-7-13-6-5-12-3-1-2-4-15(12)27-13)14-8-20-16(23-18(14)26)9-24-11-19-10-22-24/h1-4,8,10-11,13H,5-7,9H2,(H,21,25)(H,20,23,26)/t13-/m1/s1
• InChIKey: FTXITUSRAXPEAT-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.777945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9472381
• LogD (pH = 7.4): 1.9472744
• Log P: 1.9474537
• 摩尔折射率: 109.3256 cm^3
• 极化性: 36.176926 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.64
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 5