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

• ChemBase编号: 569669
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(c(C(=O)NCC2Cc3c(OC2)cccc3)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-15-18(13-23-21(24-15)26-9-7-25(2)8-10-26)20(27)22-12-16-11-17-5-3-4-6-19(17)28-14-16/h3-6,13,16H,7-12,14H2,1-2H3,(H,22,27)
• InChIKey: AOYRCRFAJMBIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.006737234
• LogD (pH = 7.4): 1.4775163
• Log P: 1.6778312
• 摩尔折射率: 110.1856 cm^3
• 极化性: 41.19514 Å^3
• 极化表面积: 70.59 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: 2.95
• LOG S: -4.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4