1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 390475
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CN2CCOCC2)C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C(C)C
• Canonical SMILES: Cc1nccc(n1)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)CN1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-13(2)15-10-23(18(24)12-22-6-8-25-9-7-22)11-16(15)21-17-4-5-19-14(3)20-17/h4-5,13,15-16H,6-12H2,1-3H3,(H,19,20,21)/t15-,16+/m1/s1
• InChIKey: AFEJQKAWLWGNKW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.920124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4595626
• LogD (pH = 7.4): 0.7715648
• Log P: 0.81935984
• 摩尔折射率: 98.7804 cm^3
• 极化性: 37.36336 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.98
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5