methyl(naphthalen-1-ylmethyl)({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 597241
• 分子式: C31H31N5O2
• 平均质量: 505.61014
• 单一同位素质量: 505.24777526
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C31H31N5O2/c1-34(22-25-10-5-9-24-8-2-3-12-28(24)25)21-23-7-4-11-27(19-23)38-26-13-17-35(18-14-26)31(37)29-20-33-36-16-6-15-32-30(29)36/h2-12,15-16,19-20,26H,13-14,17-18,21-22H2,1H3
• InChIKey: OPNOBNLRUBJIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)amine
• 别名: N-methyl-1-(1-naphthyl)-N-(3-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0814605
• LogD (pH = 7.4): 2.695818
• Log P: 4.258523
• 摩尔折射率: 160.2351 cm^3
• 极化性: 58.150887 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.54
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7