4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 738767
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: CC(c1cc(N2CCCOC(C2)CN2CCCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H29N5O/c1-15(2)17-12-19(24-18(21-17)6-7-20-24)23-10-5-11-25-16(14-23)13-22-8-3-4-9-22/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3
• InChIKey: PWARWMKQFCIEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 5-isopropyl-7-[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52142054
• LogD (pH = 7.4): 1.1620106
• Log P: 2.550868
• 摩尔折射率: 110.4186 cm^3
• 极化性: 38.143482 Å^3
• 极化表面积: 45.9 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.61
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4