2,5-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 643775
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(nc(cc1NCC1(CC1)CN1CCOCC1)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCC2(CC2)CN2CCOCC2)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H25N5O/c1-13-9-15(22-16(19-13)10-14(2)20-22)18-11-17(3-4-17)12-21-5-7-23-8-6-21/h9-10,18H,3-8,11-12H2,1-2H3
• InChIKey: DMYWOSCLRDWVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{[1-(4-morpholinylmethyl)cyclopropyl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7933658
• LogD (pH = 7.4): 0.65754217
• Log P: 0.84583515
• 摩尔折射率: 101.3198 cm^3
• 极化性: 34.38501 Å^3
• 极化表面积: 54.69 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.86
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5