2-(methylamino)-N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 675848
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: [C@@H]1(NC(=O)c2cnc(nc2)NC)[C@H](CN(C1)CCC(F)(F)F)C(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C16H24F3N5O/c1-10(2)12-8-24(5-4-16(17,18)19)9-13(12)23-14(25)11-6-21-15(20-3)22-7-11/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H,23,25)(H,20,21,22)/t12-,13+/m1/s1
• InChIKey: HSEHIOWQPQECQG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]-2-(methylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.813948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0507509
• LogD (pH = 7.4): 0.71645707
• Log P: 1.3748157
• 摩尔折射率: 90.8908 cm^3
• 极化性: 32.905872 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7