(3S,4S)-4-(dimethylamino)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol

• ChemBase编号: 500498
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(N3C[C@@H]([C@H](C3)O)N(C)C)cc(nc1cc(n2)C)C(C)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C16H25N5O/c1-10(2)12-7-16(21-15(17-12)6-11(3)18-21)20-8-13(19(4)5)14(22)9-20/h6-7,10,13-14,22H,8-9H2,1-5H3/t13-,14-/m0/s1
• InChIKey: XYFIDHZPZWSARE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.169571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3803154
• LogD (pH = 7.4): 0.33033055
• Log P: 1.6331216
• 摩尔折射率: 97.5227 cm^3
• 极化性: 33.197254 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.9
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3