3-chloro-6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 643043
• 分子式: C17H18ClN7O
• 平均质量: 371.82412
• 单一同位素质量: 371.12613591
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)NC1CN(c2ncccn2)CCC1)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H18ClN7O/c1-11-8-21-15-13(18)14(23-25(15)9-11)16(26)22-12-4-2-7-24(10-12)17-19-5-3-6-20-17/h3,5-6,8-9,12H,2,4,7,10H2,1H3,(H,22,26)
• InChIKey: KFLKPAUOVAOQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.302491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3590386
• LogD (pH = 7.4): 2.3611348
• Log P: 2.3612103
• 摩尔折射率: 109.5618 cm^3
• 极化性: 36.432686 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3