2-(morpholin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 475482
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(ncc(C(=O)NCc2c3c(sc2)CCCC3)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H22N4O2S/c23-17(19-11-14-12-25-16-4-2-1-3-15(14)16)13-9-20-18(21-10-13)22-5-7-24-8-6-22/h9-10,12H,1-8,11H2,(H,19,23)
• InChIKey: AAUJIADCASHIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-morpholin-4-yl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.603294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7819388
• LogD (pH = 7.4): 2.781989
• Log P: 2.78199
• 摩尔折射率: 99.2852 cm^3
• 极化性: 36.449608 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4