3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase编号: 418322
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)C)ncn2
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H24N6O3/c1-11-6-15(28-24-11)7-14-8-27-9-17(14)23-18(26)5-4-16-12(2)22-19-20-10-21-25(19)13(16)3/h6,10,14,17H,4-5,7-9H2,1-3H3,(H,23,26)/t14-,17+/m1/s1
• InChIKey: APLTVMRRDIOEPD-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.706746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26145956
• LogD (pH = 7.4): 0.26146618
• Log P: 0.26146626
• 摩尔折射率: 114.7611 cm^3
• 极化性: 38.370964 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.71
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6