N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 501517
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)cccc3)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-18(16-11-21-19(22-12-16)23-5-7-25-8-6-23)20-10-14-9-15-3-1-2-4-17(15)26-13-14/h1-4,11-12,14H,5-10,13H2,(H,20,24)
• InChIKey: GUWODWXTCRSBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.693994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4807895
• LogD (pH = 7.4): 1.4808401
• Log P: 1.4808409
• 摩尔折射率: 98.6185 cm^3
• 极化性: 36.77765 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4