1-(oxolan-2-ylmethyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine

• ChemBase编号: 405234
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(CC2OCCC2)CC1)C
• Canonical SMILES: Cc1cc(NC2CCN(CC2)CC2CCCO2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H29N5O/c1-13-11-18(24-19(20-13)14(2)15(3)22-24)21-16-6-8-23(9-7-16)12-17-5-4-10-25-17/h11,16-17,21H,4-10,12H2,1-3H3
• InChIKey: QTSPFTHMGGJJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• 别名: 2,3,5-trimethyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]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): -1.5868078
• LogD (pH = 7.4): 0.11973767
• Log P: 1.4365987
• 摩尔折射率: 111.1507 cm^3
• 极化性: 37.98476 Å^3
• 极化表面积: 54.69 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: 1
• Log P: 2.43
• LOG S: -2.77
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 4