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

• ChemBase编号: 616400
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(nc2c(c1NCc1cscc1)CCNCC2)c1occc1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1ccsc1)nc(n2)c1ccco1
• InChI: InChI=1S/C17H18N4OS/c1-2-15(22-8-1)17-20-14-4-7-18-6-3-13(14)16(21-17)19-10-12-5-9-23-11-12/h1-2,5,8-9,11,18H,3-4,6-7,10H2,(H,19,20,21)
• InChIKey: INVITPKWYXVKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.98902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27227837
• LogD (pH = 7.4): 0.9248343
• Log P: 3.0057912
• 摩尔折射率: 103.4848 cm^3
• 极化性: 34.918617 Å^3
• 极化表面积: 62.98 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: 1.28
• LOG S: -1.67
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4