2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide

• ChemBase编号: 775887
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(nccc1N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)NC1CCCCC1)N
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)Nc1ccnc(n1)N)C1CC1)NC1CCCCC1
• InChI: InChI=1S/C19H30N6O/c20-19-21-9-8-17(24-19)23-16-11-25(10-15(16)13-6-7-13)12-18(26)22-14-4-2-1-3-5-14/h8-9,13-16H,1-7,10-12H2,(H,22,26)(H3,20,21,23,24)/t15-,16+/m1/s1
• InChIKey: IMGVQTJZYZTFCH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide
• 别名: 2-{(3R*,4S*)-3-[(2-amino-4-pyrimidinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-N-cyclohexylacetamide

理论计算性质

JChem

• Acid pKa: 15.171048
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0227873
• LogD (pH = 7.4): 0.6825916
• Log P: 1.3748503
• 摩尔折射率: 104.0432 cm^3
• 极化性: 38.993656 Å^3
• 极化表面积: 96.17 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: 4
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6