N,N,1-trimethyl-4-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-4-amine

• ChemBase编号: 586037
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)N(C)C)c1ccccc1)ccn2
• Canonical SMILES: CN1CCC(CC1)(CNc1cc(nc2n1ncc2)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H28N6/c1-25(2)21(10-13-26(3)14-11-21)16-22-20-15-18(17-7-5-4-6-8-17)24-19-9-12-23-27(19)20/h4-9,12,15,22H,10-11,13-14,16H2,1-3H3
• InChIKey: FKNRFJLAPNGBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-4-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-4-amine
• IUPAC传统名: N,N,1-trimethyl-4-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-4-amine
• 别名: N-{[4-(dimethylamino)-1-methyl-4-piperidinyl]methyl}-5-phenylpyrazolo[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): -2.8720946
• LogD (pH = 7.4): -0.42147085
• Log P: 2.217337
• 摩尔折射率: 121.3447 cm^3
• 极化性: 43.419292 Å^3
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.33
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 5