N-(3-hydroxypropyl)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}piperidine-3-carboxamide

• ChemBase编号: 750485
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H25N5O2S/c24-8-2-5-20-17(25)12-3-1-7-23(10-12)16-15-13-4-6-19-9-14(13)26-18(15)22-11-21-16/h11-12,19,24H,1-10H2,(H,20,25)
• InChIKey: VLMMDZMNTZPNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.255993
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2711928
• LogD (pH = 7.4): -0.76395255
• Log P: 0.74200976
• 摩尔折射率: 103.2033 cm^3
• 极化性: 39.132015 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 0.87
• LOG S: -2.68
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5