N-[(3R,4S)-4-cyclopropyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 470063
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-3-15-10-18(22-19(21-15)23-6-8-26-9-7-23)24-11-16(14-4-5-14)17(12-24)20-13(2)25/h10,14,16-17H,3-9,11-12H2,1-2H3,(H,20,25)/t16-,17+/m1/s1
• InChIKey: XDBGCRPQZYMYMN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.415143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23783882
• LogD (pH = 7.4): 1.5652072
• Log P: 1.8697224
• 摩尔折射率: 101.8559 cm^3
• 极化性: 38.096867 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5