N-cyclopropyl-5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 863845
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c12c(c(sc1ncnc2N1CCC(N2CCOCC2)CC1)C(=O)NC1CC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCC(CC1)N1CCOCC1)NC1CC1
• InChI: InChI=1S/C20H27N5O2S/c1-13-16-18(25-6-4-15(5-7-25)24-8-10-27-11-9-24)21-12-22-20(16)28-17(13)19(26)23-14-2-3-14/h12,14-15H,2-11H2,1H3,(H,23,26)
• InChIKey: CQNSORKUCGPPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-cyclopropyl-5-methyl-4-[4-(4-morpholinyl)-1-piperidinyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.731678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05860086
• LogD (pH = 7.4): 1.602214
• Log P: 1.9897711
• 摩尔折射率: 111.2943 cm^3
• 极化性: 41.961918 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: 1.65
• LOG S: -4.13
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4