(2S,4S)-4-amino-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 772595
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: N1(C(=O)c2cnc(nc2)SC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C14H21N5O2S/c1-8(2)18-12(20)11-4-10(15)7-19(11)13(21)9-5-16-14(22-3)17-6-9/h5-6,8,10-11H,4,7,15H2,1-3H3,(H,18,20)/t10-,11-/m0/s1
• InChIKey: ABYUCYAHOVPSRX-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.505617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2536385
• LogD (pH = 7.4): -2.0515723
• Log P: -0.31399488
• 摩尔折射率: 86.5316 cm^3
• 极化性: 33.075924 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.56
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4