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

• ChemBase编号: 724642
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H21N5O/c1-21(9-12-8-15(22-20-12)11-2-3-11)16-13-4-6-17-7-5-14(13)18-10-19-16/h8,10-11,17H,2-7,9H2,1H3
• InChIKey: NSLKWBLRWGRDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-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: 1
• LogD (pH = 5.5): -1.7179769
• LogD (pH = 7.4): -0.6149282
• Log P: 1.4627799
• 摩尔折射率: 86.0747 cm^3
• 极化性: 31.668997 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.2
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4