4-(1H-imidazol-1-ylmethyl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 830002
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C17H24N6/c1-5-18-6-2-16-15(1)17(21-12-20-16)23-8-3-14(4-9-23)11-22-10-7-19-13-22/h7,10,12-14,18H,1-6,8-9,11H2
• InChIKey: IGHUDTVLQLAFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.669332
• LogD (pH = 7.4): -1.1021864
• Log P: 1.044648
• 摩尔折射率: 92.3897 cm^3
• 极化性: 34.330303 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.81
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3