1-benzyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 517418
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N5/c1-2-4-15(5-3-1)12-24-11-8-16(13-24)23-19-17-6-9-20-10-7-18(17)21-14-22-19/h1-5,14,16,20H,6-13H2,(H,21,22,23)
• InChIKey: RXVODOSSSACWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.356655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3813667
• LogD (pH = 7.4): -1.5476261
• Log P: 1.7250125
• 摩尔折射率: 99.1627 cm^3
• 极化性: 37.29056 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: 1.52
• LOG S: -1.85
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4