N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 545579
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)cn1)N1CCOCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c1-26-17-4-2-3-15-9-14(13-28-18(15)17)10-21-19(25)16-11-22-20(23-12-16)24-5-7-27-8-6-24/h2-4,11-12,14H,5-10,13H2,1H3,(H,21,25)
• InChIKey: SBYUVGVKLPZOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.693994
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3231183
• LogD (pH = 7.4): 1.3231689
• Log P: 1.3231697
• 摩尔折射率: 105.0817 cm^3
• 极化性: 39.317783 Å^3
• 极化表面积: 85.81 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5