3-chloro-6-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 517103
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c12n(nc(c1Cl)C(=O)NCC1(CC1)CN1CCOCC1)cc(cn2)C
• Canonical SMILES: O=C(c1nn2c(c1Cl)ncc(c2)C)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C17H22ClN5O2/c1-12-8-19-15-13(18)14(21-23(15)9-12)16(24)20-10-17(2-3-17)11-22-4-6-25-7-5-22/h8-9H,2-7,10-11H2,1H3,(H,20,24)
• InChIKey: QFDJUICSAHIHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22028172
• LogD (pH = 7.4): 1.4878889
• Log P: 1.5986584
• 摩尔折射率: 106.1388 cm^3
• 极化性: 36.330593 Å^3
• 极化表面积: 71.76 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: -0.64
• LOG S: -2.62
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5