6-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 848635
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2nc(c(c(c2)C)C#N)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C20H31N5O/c1-4-23-5-7-24(8-6-23)11-17-12-25(13-18(17)14-26)20-9-15(2)19(10-21)16(3)22-20/h9,17-18,26H,4-8,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: LZHORTMLMKGUAP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.832332
• LogD (pH = 7.4): -0.08664853
• Log P: 1.2171359
• 摩尔折射率: 106.667 cm^3
• 极化性: 40.244034 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.75
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5