[(3R,4R)-1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 676871
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)C)N(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C19H34N6O/c1-15-10-18(21-19(20-15)22(2)3)25-12-16(17(13-25)14-26)11-24-7-5-6-23(4)8-9-24/h10,16-17,26H,5-9,11-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: DHFWQXSBHAIFTL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7410445
• LogD (pH = 7.4): -1.9448088
• Log P: 0.6317621
• 摩尔折射率: 109.2168 cm^3
• 极化性: 40.573948 Å^3
• 极化表面积: 58.97 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: 0.96
• LOG S: -1.66
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5