4-(propan-2-yl)-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 349861
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C(C)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)15-8-16(24-18(20)23-15)17(27)26-10-13-4-5-14(26)11-25(9-13)19-21-6-3-7-22-19/h3,6-8,12-14H,4-5,9-11H2,1-2H3,(H2,20,23,24)/t13-,14+/m0/s1
• InChIKey: IFHPVLORZHKPJW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.130363
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0193248
• LogD (pH = 7.4): 2.0218992
• Log P: 2.0219321
• 摩尔折射率: 104.6417 cm^3
• 极化性: 38.37101 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3