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

• ChemBase编号: 559964
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)NC1CC=CC1
• Canonical SMILES: N1CCc2c(CC1)c(NC1CC=CC1)nc(n2)c1ccncc1
• InChI: InChI=1S/C18H21N5/c1-2-4-14(3-1)21-18-15-7-11-20-12-8-16(15)22-17(23-18)13-5-9-19-10-6-13/h1-2,5-6,9-10,14,20H,3-4,7-8,11-12H2,(H,21,22,23)
• InChIKey: DHRXUNCWOHAPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.37941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.066178
• LogD (pH = 7.4): 0.11897335
• Log P: 2.23091
• 摩尔折射率: 104.7484 cm^3
• 极化性: 35.310066 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.43
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3