4-{[4-(hydroxymethyl)oxan-4-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: 503005
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c12c(ncn(c1=O)CC1(CO)CCOCC1)sc1c2CCNC1
• Canonical SMILES: OCC1(CCOCC1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H21N3O3S/c20-9-16(2-5-22-6-3-16)8-19-10-18-14-13(15(19)21)11-1-4-17-7-12(11)23-14/h10,17,20H,1-9H2
• InChIKey: YXLRNQRIFUDVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(hydroxymethyl)oxan-4-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-{[4-(hydroxymethyl)oxan-4-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-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-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

• Acid pKa: 15.061828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4682305
• LogD (pH = 7.4): -0.74165946
• Log P: 0.14454907
• 摩尔折射率: 89.8698 cm^3
• 极化性: 33.447025 Å^3
• 极化表面积: 74.16 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3