N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 345475
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C21H24N4O3S/c1-3-4-9-22-20(26)18-13(2)17-19(24-12-25-21(17)29-18)23-10-14-11-27-15-7-5-6-8-16(15)28-14/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: VXWMBMVDVJEEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7776654
• LogD (pH = 7.4): 3.7791357
• Log P: 3.7791545
• 摩尔折射率: 113.9129 cm^3
• 极化性: 42.93656 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.1
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5