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

• ChemBase编号: 339915
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2)NC1CC1
• InChI: InChI=1S/C20H20N4O3S/c1-11-16-18(21-8-13-9-26-14-4-2-3-5-15(14)27-13)22-10-23-20(16)28-17(11)19(25)24-12-6-7-12/h2-5,10,12-13H,6-9H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: ASILXPOWUMPDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-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: 14.735981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9193337
• LogD (pH = 7.4): 2.9208014
• Log P: 2.9208202
• 摩尔折射率: 107.2505 cm^3
• 极化性: 40.381504 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.67
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5