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

• ChemBase编号: 774499
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2cnc(nc2)C(C)C)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(nc1)C(C)C)NC(=O)C1CC1
• InChI: InChI=1S/C19H27N5O3/c1-4-20-18(26)15-7-14(23-17(25)12-5-6-12)10-24(15)19(27)13-8-21-16(11(2)3)22-9-13/h8-9,11-12,14-15H,4-7,10H2,1-3H3,(H,20,26)(H,23,25)/t14-,15-/m0/s1
• InChIKey: GHFCFTOJMMVICH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-(2-isopropylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopropylcarbonyl)amino]-N-ethyl-1-[(2-isopropylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.458935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23533663
• LogD (pH = 7.4): 0.23534466
• Log P: 0.2353448
• 摩尔折射率: 100.0767 cm^3
• 极化性: 38.104073 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -2.08
• LOG S: -1.46
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6