5-ethyl-2,3-dimethyl-N-[2-(morpholin-4-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 557815
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(N1CCOCC1)CC)CC
• Canonical SMILES: CCC(N1CCOCC1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H29N5O/c1-5-15-11-17(23-18(20-15)13(3)14(4)21-23)19-12-16(6-2)22-7-9-24-10-8-22/h11,16,19H,5-10,12H2,1-4H3
• InChIKey: GKMRDOXDYXRRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(morpholin-4-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(morpholin-4-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(2-morpholin-4-ylbutyl)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): 0.8432185
• LogD (pH = 7.4): 2.2607002
• Log P: 2.430981
• 摩尔折射率: 108.1082 cm^3
• 极化性: 36.870647 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.09
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 6