3-[(3S,4R)-3-cyclopropyl-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]propan-1-ol

• ChemBase编号: 633972
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(C(C)C)cncn1)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCO
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)Nc1ncncc1C(C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)14-8-18-11-19-17(14)20-16-10-21(6-3-7-22)9-15(16)13-4-5-13/h8,11-13,15-16,22H,3-7,9-10H2,1-2H3,(H,18,19,20)/t15-,16+/m1/s1
• InChIKey: UQOIXZZFLYGRRV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8389901
• LogD (pH = 7.4): -0.1904215
• Log P: 1.4458698
• 摩尔折射率: 90.9276 cm^3
• 极化性: 34.224525 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: 1.8
• LOG S: -1.95
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7