N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 472822
• 分子式: C15H16F3N5
• 平均质量: 323.3162496
• 单一同位素质量: 323.1357802
• SMILES: C(c1ncc(CNc2c3c(ncn2)CCNCC3)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)CNc1ncnc2c1CCNCC2)(F)F
• InChI: InChI=1S/C15H16F3N5/c16-15(17,18)13-2-1-10(7-20-13)8-21-14-11-3-5-19-6-4-12(11)22-9-23-14/h1-2,7,9,19H,3-6,8H2,(H,21,22,23)
• InChIKey: UJCLFBNBUYCLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.263964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3793759
• LogD (pH = 7.4): -0.27845937
• Log P: 1.8041925
• 摩尔折射率: 82.0218 cm^3
• 极化性: 29.3276 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.52
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3