1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 460886
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)C(=O)CCCN1CCOCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(3-1-8-23-9-11-26-12-10-23)24-13-16(15-4-5-15)17(14-24)22-19-20-6-2-7-21-19/h2,6-7,15-17H,1,3-5,8-14H2,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: VXIDMSXCZHXTRZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(4-morpholinyl)butanoyl]-3-pyrrolidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.511182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3604702
• LogD (pH = 7.4): 0.12991421
• Log P: 0.34089774
• 摩尔折射率: 101.4407 cm^3
• 极化性: 38.557735 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7