1-(3-{[5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 828164
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C21H29N5O2S/c1-14-7-3-4-12-26(14)21(28)18-15(2)17-19(23-13-24-20(17)29-18)22-9-6-11-25-10-5-8-16(25)27/h13-14H,3-12H2,1-2H3,(H,22,23,24)
• InChIKey: XBWYRLBWOSNYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-[3-({5-methyl-6-[(2-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-yl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.212538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1022081
• LogD (pH = 7.4): 2.1037345
• Log P: 2.1037538
• 摩尔折射率: 116.8312 cm^3
• 极化性: 43.52324 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.17
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6