N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 655821
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c12c(ncnc1CCNCC2)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5/c1-2-4-16-13-24(11-7-15(16)3-1)12-10-21-19-17-5-8-20-9-6-18(17)22-14-23-19/h1-4,14,20H,5-13H2,(H,21,22,23)
• InChIKey: BMMCMMQJXBMSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.899176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0124173
• LogD (pH = 7.4): -1.1387316
• Log P: 1.8166993
• 摩尔折射率: 99.9057 cm^3
• 极化性: 37.210205 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: 2.02
• LOG S: -2.28
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4