1-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 612695
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCc1cscc1)CC2)NC1CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CCC1)CCc1cscc1
• InChI: InChI=1S/C19H24N4OS/c24-18(5-4-14-8-11-25-12-14)23-9-6-16-17(7-10-23)20-13-21-19(16)22-15-2-1-3-15/h8,11-13,15H,1-7,9-10H2,(H,20,21,22)
• InChIKey: GAGVGZBLYNUGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclobutylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: N-cyclobutyl-7-[3-(3-thienyl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.211391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5585372
• LogD (pH = 7.4): 2.6123862
• Log P: 2.613119
• 摩尔折射率: 101.7712 cm^3
• 极化性: 37.93071 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5