5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 5568
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: Nc1nc(N)ncc1Cc1cc(OC)c(c2c1CC[C@@H](O2)C1CC1)OC
• Canonical SMILES: COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@H](CC2)C1CC1
• InChI: InChI=1S/C19H24N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h8-10,14H,3-7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1
• InChIKey: NDFSISRMJLBWAF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman-5-yl]methyl]pyrimidine-2,4-diamine

登记号

• PubChem SID: 99444409; 160968996
• PubChem CID: 44543639

理论计算性质

JChem

• Acid pKa: 17.331
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3453349
• LogD (pH = 7.4): 2.4213104
• Log P: 2.6087089
• 摩尔折射率: 101.0322 cm^3
• 极化性: 37.420246 Å^3
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -3.4
• 溶解度: 1.40e-01 g/l

详细说明

DrugBank - DB07938

Drug information: experimental