[1-(2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)piperidin-3-yl]methanol

• ChemBase编号: 454585
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(nc(cc1NCCN1CC(CO)CCC1)C(C)C)cc(n2)C
• Canonical SMILES: OCC1CCCN(C1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H29N5O/c1-13(2)16-10-17(23-18(20-16)9-14(3)21-23)19-6-8-22-7-4-5-15(11-22)12-24/h9-10,13,15,19,24H,4-8,11-12H2,1-3H3
• InChIKey: KFWORXNQARNVHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3878258
• LogD (pH = 7.4): 0.34548923
• Log P: 1.5601658
• 摩尔折射率: 108.0677 cm^3
• 极化性: 36.878258 Å^3
• 极化表面积: 65.69 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: 2
• Log P: 2.36
• LOG S: -2.62
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 6