5-amino-3-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 518809
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1scc(c1)CN1CCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1scc(c1)CN1CCCC1)N1CCC2CC1
• InChI: InChI=1S/C20H23N5S/c21-10-15-17(16-9-13(12-26-16)11-24-5-1-2-6-24)19-18(23-20(15)22)14-3-7-25(19)8-4-14/h9,12,14H,1-8,11H2,(H2,22,23)
• InChIKey: RDYQMNRQUIQPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55535144
• LogD (pH = 7.4): 1.0014255
• Log P: 2.6846392
• 摩尔折射率: 107.5047 cm^3
• 极化性: 40.827793 Å^3
• 极化表面积: 69.18 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.84
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3