5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 741554
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H29N5O/c1-2-20-19-21-8-16(9-22-19)18(25)24-12-15-6-7-17(13-24)23(11-15)10-14-4-3-5-14/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,20,21,22)/t15-,17-/m1/s1
• InChIKey: FUBFWDHBZYFBIA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N-ethylpyrimidin-2-amine
• 别名: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.320706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7499169
• LogD (pH = 7.4): -0.20623243
• Log P: 1.4984517
• 摩尔折射率: 100.897 cm^3
• 极化性: 37.639694 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5