5-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 555006
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(nc(cc1NCC1CCN(Cc3oc(cc3)C)CC1)C)ccn2
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H25N5O/c1-14-11-19(24-18(22-14)5-8-21-24)20-12-16-6-9-23(10-7-16)13-17-4-3-15(2)25-17/h3-5,8,11,16,20H,6-7,9-10,12-13H2,1-2H3
• InChIKey: VNGJHIRAWLJRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2551154
• LogD (pH = 7.4): 0.42784858
• Log P: 1.8180999
• 摩尔折射率: 110.2345 cm^3
• 极化性: 37.195206 Å^3
• 极化表面积: 58.6 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: 2.93
• LOG S: -3.17
• 极化表面积: 58.6 Å^2
• 可自由旋转的化学键: 5