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

• ChemBase编号: 563474
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)CC)N(C)C)C(C)C)cc(n2)C
• Canonical SMILES: CCN1CCC(CC1)(CNc1cc(nc2n1nc(c2)C)C(C)C)N(C)C
• InChI: InChI=1S/C20H34N6/c1-7-25-10-8-20(9-11-25,24(5)6)14-21-18-13-17(15(2)3)22-19-12-16(4)23-26(18)19/h12-13,15,21H,7-11,14H2,1-6H3
• InChIKey: LCMRZGMXVBJJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,N-dimethyl-4-({[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-4-amine
• IUPAC传统名: 1-ethyl-4-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N,N-dimethylpiperidin-4-amine
• 别名: N-{[4-(dimethylamino)-1-ethyl-4-piperidinyl]methyl}-5-isopropyl-2-methylpyrazolo[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): -3.233341
• LogD (pH = 7.4): -0.75119853
• Log P: 2.0473316
• 摩尔折射率: 119.7135 cm^3
• 极化性: 41.474007 Å^3
• 极化表面积: 48.7 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: 1
• Log P: 3.43
• LOG S: -3.73
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 6