4-[(furan-2-ylmethyl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 783710
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C23H29N5O3S/c1-16-18-20(24-13-17-5-4-10-31-17)26-15-27-22(18)32-19(16)21(29)25-14-23(6-2-3-7-23)28-8-11-30-12-9-28/h4-5,10,15H,2-3,6-9,11-14H2,1H3,(H,25,29)(H,24,26,27)
• InChIKey: AQXMZORQSSCLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-5-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.593544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9782891
• LogD (pH = 7.4): 2.9010642
• Log P: 2.9439695
• 摩尔折射率: 125.7226 cm^3
• 极化性: 47.312897 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.41
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7