N,N,1-trimethyl-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 565599
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(c2c(c1)CCN(c1c3c(nc(n1)C)ccs3)C2)C)C(=O)N(C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)n(C)c(c3)C(=O)N(C)C)c2c(n1)ccs2
• InChI: InChI=1S/C18H21N5OS/c1-11-19-13-6-8-25-16(13)17(20-11)23-7-5-12-9-14(18(24)21(2)3)22(4)15(12)10-23/h6,8-9H,5,7,10H2,1-4H3
• InChIKey: FBQPNAXWBTZXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: N,N,1-trimethyl-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: N,N,1-trimethyl-6-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.582708
• LogD (pH = 7.4): 2.6463578
• Log P: 2.6472337
• 摩尔折射率: 101.2614 cm^3
• 极化性: 37.911434 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -4.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2