N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 754437
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C25H29N5O4S/c1-16-21-23(26-13-17-2-3-19-20(12-17)34-15-33-19)27-14-28-24(21)35-22(16)25(31)30-6-4-18(5-7-30)29-8-10-32-11-9-29/h2-3,12,14,18H,4-11,13,15H2,1H3,(H,26,27,28)
• InChIKey: PWQIKKIIBIFVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-6-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506653
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.62722516
• LogD (pH = 7.4): 2.190765
• Log P: 2.4603236
• 摩尔折射率: 135.1245 cm^3
• 极化性: 51.077553 Å^3
• 极化表面积: 89.05 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.07
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 5