1-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 661154
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(nc(nc2c1CCN(C(=O)Cn1nnnc1)CC2)N)N1CC=CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCC=CC1)N)Cn1cnnn1
• InChI: InChI=1S/C16H21N9O/c17-16-19-13-5-9-23(14(26)10-25-11-18-21-22-25)8-4-12(13)15(20-16)24-6-2-1-3-7-24/h1-2,11H,3-10H2,(H2,17,19,20)
• InChIKey: NLFRWHBZQVBATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.692417
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2001255
• LogD (pH = 7.4): -0.228468
• Log P: -0.17284618
• 摩尔折射率: 112.4916 cm^3
• 极化性: 35.318047 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 3