1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 353083
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C[C@H](c3oc(cc3)C)[C@H](C1)N)C)ncn2
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H24N6O2/c1-11-4-6-17(27-11)15-8-24(9-16(15)20)18(26)7-5-14-12(2)23-19-21-10-22-25(19)13(14)3/h4,6,10,15-16H,5,7-9,20H2,1-3H3/t15-,16-/m0/s1
• InChIKey: MCBKSGQAOXMLBG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• 别名: (3R*,4S*)-1-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4300182
• LogD (pH = 7.4): -0.9600207
• Log P: 0.3955358
• 摩尔折射率: 113.2319 cm^3
• 极化性: 38.194023 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4