2,6-diamino-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 788508
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(sc(c2c(c(nc3c2CC(N)CC3)N)C#N)cn1)N1CCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(s1)N1CCCC1)CC(CC2)N
• InChI: InChI=1S/C17H20N6S/c18-8-12-15(11-7-10(19)3-4-13(11)22-16(12)20)14-9-21-17(24-14)23-5-1-2-6-23/h9-10H,1-7,19H2,(H2,20,22)
• InChIKey: RGMQKSZMUTWVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3073261
• LogD (pH = 7.4): -0.7255088
• Log P: 1.7105865
• 摩尔折射率: 96.5936 cm^3
• 极化性: 36.91276 Å^3
• 极化表面积: 104.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.99
• 极化表面积: 104.85 Å^2
• 可自由旋转的化学键: 2