2-(ethylamino)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 471665
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H22N4O3/c1-3-19-18-21-9-14(10-22-18)17(23)20-8-12-6-13-4-5-15(24-2)7-16(13)25-11-12/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: MKBDJNBLUTVOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.714801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2631224
• LogD (pH = 7.4): 1.263211
• Log P: 1.2632123
• 摩尔折射率: 96.521 cm^3
• 极化性: 35.64644 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6