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

• ChemBase编号: 559114
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(nc2c(c1NCCc1c(onc1C)C)CCNCC2)C1CC1
• Canonical SMILES: Cc1onc(c1CCNc1nc(nc2c1CCNCC2)C1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-11-14(12(2)24-23-11)6-10-20-18-15-5-8-19-9-7-16(15)21-17(22-18)13-3-4-13/h13,19H,3-10H2,1-2H3,(H,20,21,22)
• InChIKey: VQFJBEPFALYPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-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: 2
• LogD (pH = 5.5): -1.1446791
• LogD (pH = 7.4): 0.055655405
• Log P: 2.1793113
• 摩尔折射率: 96.5388 cm^3
• 极化性: 35.116066 Å^3
• 极化表面积: 75.87 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: 1.66
• LOG S: -2.0
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5