2-amino-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 623892
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)cc(n1)C(C)C)N
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-11(2)14-8-15(23-19(20)22-14)18(24)21-9-12-7-13-5-4-6-16(25-3)17(13)26-10-12/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,21,24)(H2,20,22,23)
• InChIKey: SRZVMMRLSHXIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.132088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3649304
• LogD (pH = 7.4): 2.3654366
• Log P: 2.365443
• 摩尔折射率: 99.6999 cm^3
• 极化性: 37.41148 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5