[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 592754
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: N1(c2nc(nc(c2)C(C)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-5-23-6-8-24(9-7-23)11-17-12-25(13-18(17)14-26)20-10-19(15(2)3)21-16(4)22-20/h10,15,17-18,26H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: PFCYPJSEVPJVEW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-isopropyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-isopropyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

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): -2.1316042
• LogD (pH = 7.4): 0.6953971
• Log P: 2.0541532
• 摩尔折射率: 108.5512 cm^3
• 极化性: 41.198444 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.21
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6