1-[(3S,4R)-3-cyclopropyl-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 853955
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CN2CCOCC2)C[C@@H]([C@H](C1)Nc1ncnc(c1)CC)C1CC1
• Canonical SMILES: CCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c1-2-15-9-18(21-13-20-15)22-17-11-24(10-16(17)14-3-4-14)19(25)12-23-5-7-26-8-6-23/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: YODQUPOYUWWPNC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-6-ethyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.769451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3155155
• LogD (pH = 7.4): 0.54314446
• Log P: 0.5628013
• 摩尔折射率: 101.5722 cm^3
• 极化性: 38.476547 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6