N-[(1R,3R)-3-aminocyclopentyl]-2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 643075
• 分子式: C16H16F3N5O
• 平均质量: 351.3263496
• 单一同位素质量: 351.13069482
• SMILES: c1(c(nc(nc1)c1ncccc1)C(F)(F)F)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc(nc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H16F3N5O/c17-16(18,19)13-11(15(25)23-10-5-4-9(20)7-10)8-22-14(24-13)12-3-1-2-6-21-12/h1-3,6,8-10H,4-5,7,20H2,(H,23,25)/t9-,10-/m1/s1
• InChIKey: MRDBNBLWVRYRRE-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.32
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.65

JChem

• 摩尔折射率: 94.8779 cm^3
• 极化性: 31.893421 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.364932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5906346
• LogD (pH = 7.4): -0.9109521
• Log P: 1.6006653