2-(furan-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 510501
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(nc2c(c1NCCc1ncsc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1cscn1)c1ccco1
• InChI: InChI=1S/C17H19N5OS/c1-2-15(23-9-1)17-21-14-5-7-18-6-4-13(14)16(22-17)19-8-3-12-10-24-11-20-12/h1-2,9-11,18H,3-8H2,(H,19,21,22)
• InChIKey: MSEMWBCJFBIFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1062728
• LogD (pH = 7.4): 0.09044046
• Log P: 2.1724937
• 摩尔折射率: 105.7646 cm^3
• 极化性: 35.813877 Å^3
• 极化表面积: 75.87 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: 0.39
• LOG S: -1.01
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5