1-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 414946
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCCC(C1)Cn1cncc1)C1CC1
• InChI: InChI=1S/C20H28N6/c1-2-15(12-25-11-9-22-14-25)13-26(10-1)20-17-5-7-21-8-6-18(17)23-19(24-20)16-3-4-16/h9,11,14-16,21H,1-8,10,12-13H2
• InChIKey: SPRWNMPYQNAABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 2-cyclopropyl-4-[3-(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): -1.6087023
• LogD (pH = 7.4): 0.16211963
• Log P: 2.355925
• 摩尔折射率: 104.3145 cm^3
• 极化性: 39.04791 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.65
• LOG S: -1.32
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4