(1S,3R)-3-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 716773
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(Nc1cc(c2nc(ncc2)C)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C17H20N4O/c1-11-19-8-7-16(20-11)12-3-2-4-15(10-12)21-17(22)13-5-6-14(18)9-13/h2-4,7-8,10,13-14H,5-6,9,18H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: MQBHTZXYWWISFH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[3-(2-methyl-4-pyrimidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.79902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1672707
• LogD (pH = 7.4): -0.6469219
• Log P: 2.034181
• 摩尔折射率: 86.9021 cm^3
• 极化性: 34.31381 Å^3
• 极化表面积: 80.9 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.81
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3