1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 785412
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CCn1nnnc1)CC2)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H22N8O/c1-11-18-14-5-8-23(15(25)6-9-24-10-17-21-22-24)7-4-13(14)16(19-11)20-12-2-3-12/h10,12H,2-9H2,1H3,(H,18,19,20)
• InChIKey: HZUOJJOBSKAINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N-cyclopropyl-2-methyl-7-[3-(1H-tetrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.57108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.41170865
• LogD (pH = 7.4): -0.019233573
• Log P: -0.010974428
• 摩尔折射率: 107.0408 cm^3
• 极化性: 34.33401 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.2
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5