N-[(2-chloropyridin-3-yl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 824813
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1c(nccc1)Cl)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1cccnc1Cl
• InChI: InChI=1S/C16H17ClN6O/c1-10(2)13-7-12(21-16-19-9-20-23(13)16)15(24)22(3)8-11-5-4-6-18-14(11)17/h4-7,9-10H,8H2,1-3H3
• InChIKey: BVOVKCNLAIHEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.314463
• LogD (pH = 7.4): 2.3144743
• Log P: 2.3144743
• 摩尔折射率: 104.5718 cm^3
• 极化性: 34.173496 Å^3
• 极化表面积: 76.28 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: 0.24
• LOG S: -3.23
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4