N-[(1-benzylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 528936
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c12c(ncnc1CCNCC2)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-5-17(6-3-1)14-26-12-4-7-18(15-26)13-23-21-19-8-10-22-11-9-20(19)24-16-25-21/h1-3,5-6,16,18,22H,4,7-15H2,(H,23,24,25)
• InChIKey: PUFHNNPDTPQALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-benzylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-benzylpiperidin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1049976
• LogD (pH = 7.4): -1.4208938
• Log P: 2.2871299
• 摩尔折射率: 108.7473 cm^3
• 极化性: 40.98023 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.7
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5