7-(cyclohex-3-en-1-ylmethyl)-4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 385431
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc(nc2c1CCN(CC2)CC1CC=CCC1)N)N1CCOCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCOCC1)CC1CCC=CC1
• InChI: InChI=1S/C19H29N5O/c20-19-21-17-7-9-23(14-15-4-2-1-3-5-15)8-6-16(17)18(22-19)24-10-12-25-13-11-24/h1-2,15H,3-14H2,(H2,20,21,22)
• InChIKey: BFILKTSENSYWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.56944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2392503
• LogD (pH = 7.4): 0.4207086
• Log P: 2.435728
• 摩尔折射率: 104.0764 cm^3
• 极化性: 38.070915 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 2.37
• LOG S: -2.72
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3