4-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 738671
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(ncn(c1=O)CC1CN(C(=O)C3CC3)CCC1)sc1c2CCNC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cnc2c(c1=O)c1CCNCc1s2)C1CC1
• InChI: InChI=1S/C19H24N4O2S/c24-18(13-3-4-13)22-7-1-2-12(9-22)10-23-11-21-17-16(19(23)25)14-5-6-20-8-15(14)26-17/h11-13,20H,1-10H2
• InChIKey: ZXNYQGKMTPXWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4515864
• LogD (pH = 7.4): 0.27492052
• Log P: 1.1611867
• 摩尔折射率: 102.2442 cm^3
• 极化性: 38.11082 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3