[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)({5-[(2E)-2-methylbut-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine

• ChemBase编号: 852238
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: c12n(nc(c1)CN(CC1(CN(CC1)C)C)C)CCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCCn2c(C1)cc(n2)CN(CC1(C)CCN(C1)C)C)\C
• InChI: InChI=1S/C21H37N5/c1-6-18(2)13-25-9-7-10-26-20(15-25)12-19(22-26)14-24(5)17-21(3)8-11-23(4)16-21/h6,12H,7-11,13-17H2,1-5H3/b18-6+
• InChIKey: ZEIDXWXCYXRLSU-NGYBGAFCSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)({5-[(2E)-2-methylbut-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)({5-[(2E)-2-methylbut-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• 别名: 1-(1,3-dimethyl-3-pyrrolidinyl)-N-methyl-N-({5-[(2E)-2-methyl-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.257869
• LogD (pH = 7.4): -0.555055
• Log P: 2.1117997
• 摩尔折射率: 123.3289 cm^3
• 极化性: 43.106464 Å^3
• 极化表面积: 27.54 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: 0
• Log P: 2.51
• LOG S: -2.96
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6