3-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol

• ChemBase编号: 487371
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-13(2)15-10-17(23-16(19-15)9-14(3)20-23)22-8-6-7-18(24,12-22)11-21(4)5/h9-10,13,24H,6-8,11-12H2,1-5H3
• InChIKey: MWJIVPLNJCMCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.02598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1704711
• LogD (pH = 7.4): 0.3779425
• Log P: 2.0744457
• 摩尔折射率: 107.2521 cm^3
• 极化性: 36.87773 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 1.62
• LOG S: -1.99
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4