N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 864279
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(nc(nc2c1CCNCC2)C)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1nc(NC[C@@H]2C[C@H]3C[C@@H]2C=C3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N4/c1-11-20-16-5-7-18-6-4-15(16)17(21-11)19-10-14-9-12-2-3-13(14)8-12/h2-3,12-14,18H,4-10H2,1H3,(H,19,20,21)/t12-,13+,14+/m1/s1
• InChIKey: CRIURHVOVZPMJC-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2974305
• LogD (pH = 7.4): -0.04710157
• Log P: 2.0844405
• 摩尔折射率: 88.1444 cm^3
• 极化性: 32.481983 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.64
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3