[(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 786526
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C19H31N5O2/c1-13(2)7-16-8-17(22-19(20)21-16)18(26)24-10-14(15(11-24)12-25)9-23-5-3-4-6-23/h8,13-15,25H,3-7,9-12H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: ZURSSJNCXGFBOK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.34267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7389123
• LogD (pH = 7.4): -1.3506093
• Log P: 0.6069754
• 摩尔折射率: 103.6483 cm^3
• 极化性: 38.925755 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6