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

• ChemBase编号: 485429
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)C1CC1)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCC(CC1)Cn1cccn1)C1CC1
• InChI: InChI=1S/C20H28N6/c1-8-22-26(11-1)14-15-6-12-25(13-7-15)20-17-4-9-21-10-5-18(17)23-19(24-20)16-2-3-16/h1,8,11,15-16,21H,2-7,9-10,12-14H2
• InChIKey: RHOJZPFVTRGYLS-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}-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrazol-1-ylmethyl)piperidine
• 别名: 2-cyclopropyl-4-[4-(1H-pyrazol-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): -0.71126056
• LogD (pH = 7.4): 0.48538908
• Log P: 2.6035368
• 摩尔折射率: 115.4652 cm^3
• 极化性: 39.042038 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: 1.06
• LOG S: -1.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4