3-[(3S,4R)-3-cyclopropyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]propan-1-ol

• ChemBase编号: 692924
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(c(cn1)C)CC)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCO
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)Nc1ncc(c(n1)CC)C
• InChI: InChI=1S/C17H28N4O/c1-3-15-12(2)9-18-17(19-15)20-16-11-21(7-4-8-22)10-14(16)13-5-6-13/h9,13-14,16,22H,3-8,10-11H2,1-2H3,(H,18,19,20)/t14-,16+/m1/s1
• InChIKey: MUVINNQRWHRGEM-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-cyclopropyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]propan-1-ol
• IUPAC传统名: 3-[(3S,4R)-3-cyclopropyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]propan-1-ol
• 别名: 3-{(3S*,4R*)-3-cyclopropyl-4-[(4-ethyl-5-methyl-2-pyrimidinyl)amino]-1-pyrrolidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.144202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5912945
• LogD (pH = 7.4): -0.016564043
• Log P: 1.6305165
• 摩尔折射率: 90.6289 cm^3
• 极化性: 34.15072 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.01
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7