N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase编号: 380235
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC[C@@H]1Oc3c(CC1)cccc3)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-17(14(2)25-20(24-13)22-12-23-25)9-10-19(26)21-11-16-8-7-15-5-3-4-6-18(15)27-16/h3-6,12,16H,7-11H2,1-2H3,(H,21,26)/t16-/m1/s1
• InChIKey: WVKSLZNCHSGUKG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.234282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.230807
• LogD (pH = 7.4): 2.2308083
• Log P: 2.2308083
• 摩尔折射率: 114.1066 cm^3
• 极化性: 38.619022 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5