1-benzyl-N-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-amine

• ChemBase编号: 564850
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C21H29N5/c1-16-23-20-8-12-22-11-7-19(20)21(24-16)25-18-9-13-26(14-10-18)15-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25)
• InChIKey: GXGCLTUMXFPDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.546625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0003395
• LogD (pH = 7.4): -1.0151165
• Log P: 2.403518
• 摩尔折射率: 108.6525 cm^3
• 极化性: 40.90152 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.22
• LOG S: -2.65
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4