N-[2-(1H-imidazol-1-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 534759
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCC(n1cncc1)C
• Canonical SMILES: CC(n1cncc1)CNc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H23N7/c1-14(26-11-10-21-13-26)12-23-18-15-5-8-20-9-6-16(15)24-19(25-18)17-4-2-3-7-22-17/h2-4,7,10-11,13-14,20H,5-6,8-9,12H2,1H3,(H,23,24,25)
• InChIKey: UEHMAGDQOLEMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)propyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.682512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.029607
• LogD (pH = 7.4): -0.26621568
• Log P: 1.8952188
• 摩尔折射率: 113.2059 cm^3
• 极化性: 38.92096 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.15
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5