1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 861427
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)(C(=O)N)N2CCCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H32N6O/c1-15-23-17-6-10-22-9-5-16(17)18(24-15)25-13-7-20(8-14-25,19(21)27)26-11-3-2-4-12-26/h22H,2-14H2,1H3,(H2,21,27)
• InChIKey: PYGQQALUHHZAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.772383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0798593
• LogD (pH = 7.4): -2.0574565
• Log P: 0.88420695
• 摩尔折射率: 108.3633 cm^3
• 极化性: 40.984123 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3