3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 349454
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CCC(c3n(ccn3)C)CC1)C)ncn2
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H25N7O/c1-13-16(14(2)26-19(23-13)21-12-22-26)4-5-17(27)25-9-6-15(7-10-25)18-20-8-11-24(18)3/h8,11-12,15H,4-7,9-10H2,1-3H3
• InChIKey: BWFVCXZDWLMECU-UHFFFAOYSA-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}-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 5,7-dimethyl-6-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.068291925
• LogD (pH = 7.4): 0.73155004
• Log P: 0.7641835
• 摩尔折射率: 114.9587 cm^3
• 极化性: 38.448093 Å^3
• 极化表面积: 81.21 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.28
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4