({4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 411773
• 分子式: C34H37N5O2
• 平均质量: 547.68988
• 单一同位素质量: 547.29472545
• SMILES: c12n(nc(c1)C(=O)N1CC(COc3ccc(CN(Cc4c5c(ccc4)cccc5)C)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C34H37N5O2/c1-24-18-25(2)39-33(35-24)19-32(36-39)34(40)38-17-7-8-27(21-38)23-41-30-15-13-26(14-16-30)20-37(3)22-29-11-6-10-28-9-4-5-12-31(28)29/h4-6,9-16,18-19,27H,7-8,17,20-23H2,1-3H3
• InChIKey: NQZDLLAJMHEFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: ({4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[4-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2487757
• LogD (pH = 7.4): 3.8145163
• Log P: 5.4774623
• 摩尔折射率: 174.3235 cm^3
• 极化性: 63.5268 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.52
• LOG S: -7.35
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8