N-[3-(morpholin-4-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 509747
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H23N5OS/c1(5-21-6-8-22-9-7-21)3-18-15-14-12-2-4-17-10-13(12)23-16(14)20-11-19-15/h11,17H,1-10H2,(H,18,19,20)
• InChIKey: FWEAWJNMXLUNKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.440722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7147992
• LogD (pH = 7.4): -0.75061816
• Log P: 0.9512385
• 摩尔折射率: 94.823 cm^3
• 极化性: 35.815987 Å^3
• 极化表面积: 62.31 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: 1.66
• LOG S: -2.04
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5