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

• ChemBase编号: 374503
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cc(nc1N)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H30N6O/c1-13-8-16(20-17(18)19-13)23-10-14(15(11-23)12-24)9-22-5-3-4-21(2)6-7-22/h8,14-15,24H,3-7,9-12H2,1-2H3,(H2,18,19,20)/t14-,15-/m1/s1
• InChIKey: RXZCIHXJKAIAQB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.769569
• LogD (pH = 7.4): -3.1016653
• Log P: -0.30520773
• 摩尔折射率: 99.4886 cm^3
• 极化性: 36.894043 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -0.35
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4