N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 822711
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCC12N(CCC1)CCC2
• Canonical SMILES: C1CN2C(C1)(CCC2)CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H25N5S/c1-4-18(5-2-10-23(18)9-1)6-8-20-16-15-13-3-7-19-11-14(13)24-17(15)22-12-21-16/h12,19H,1-11H2,(H,20,21,22)
• InChIKey: BNRZYAHJZILGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-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-[2-(hexahydropyrrolizin-7a-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-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: 19.402689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.535265
• LogD (pH = 7.4): -2.4767346
• Log P: 1.9648697
• 摩尔折射率: 100.3903 cm^3
• 极化性: 38.071793 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.84
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4