6-methyl-2-{2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 367277
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C18H22N6OS/c1-12-10-16(25)23-15(22-12)2-6-19-13-3-7-24(8-4-13)18-17-14(5-9-26-17)20-11-21-18/h5,9-11,13,19H,2-4,6-8H2,1H3,(H,22,23,25)
• InChIKey: FPQSEHKDDJZPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{2-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.049946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9028627
• LogD (pH = 7.4): -0.87367165
• Log P: 0.4188181
• 摩尔折射率: 103.898 cm^3
• 极化性: 39.71619 Å^3
• 极化表面积: 82.51 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: 1.91
• LOG S: -3.53
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5