2-(cyclopropylmethyl)-N,7-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 467227
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C)N(Cc1noc(c1)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1noc(c1)C)C)CC1CC1
• InChI: InChI=1S/C19H27N5O/c1-13-10-15(22-25-13)12-24(3)19-16-6-8-23(2)9-7-17(16)20-18(21-19)11-14-4-5-14/h10,14H,4-9,11-12H2,1-3H3
• InChIKey: VJTNENIGAADCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N,7-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N,7-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N,7-dimethyl-N-[(5-methylisoxazol-3-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5107751
• LogD (pH = 7.4): 2.322252
• Log P: 3.1086502
• 摩尔折射率: 100.7747 cm^3
• 极化性: 37.10805 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.42
• LOG S: -2.75
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5