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

• ChemBase编号: 860299
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N5O/c1-12(2)16-7-17(22-19(20)21-16)18(25)24-10-14-5-6-15(11-24)23(9-14)8-13-3-4-13/h7,12-15H,3-6,8-11H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: TUEFPXARAKHXPU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.131096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9878676
• LogD (pH = 7.4): 0.6525218
• Log P: 2.1561136
• 摩尔折射率: 99.4749 cm^3
• 极化性: 37.56638 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4