N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 650752
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nnc1C(=O)NCC1Cc3c(OC1)c(OC)ccc3)nc(cc2C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-11-7-12(2)24-17(22-23-19(24)21-11)18(25)20-9-13-8-14-5-4-6-15(26-3)16(14)27-10-13/h4-7,13H,8-10H2,1-3H3,(H,20,25)
• InChIKey: XKTWOWLZROVNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2604238
• LogD (pH = 7.4): 0.26042393
• Log P: 0.26042444
• 摩尔折射率: 103.1345 cm^3
• 极化性: 37.375538 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4