N-(1,4-dioxan-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 490728
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC1OCCOC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1COCCO1)c1ccncc1
• InChI: InChI=1S/C18H23N5O2/c1-5-19-6-2-13(1)17-22-16-4-8-20-7-3-15(16)18(23-17)21-11-14-12-24-9-10-25-14/h1-2,5-6,14,20H,3-4,7-12H2,(H,21,22,23)
• InChIKey: AZWOSNAPYGNSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.21854
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3951912
• LogD (pH = 7.4): -1.2101822
• Log P: 0.9021393
• 摩尔折射率: 107.0068 cm^3
• 极化性: 36.924942 Å^3
• 极化表面积: 81.19 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.23
• 极化表面积: 81.19 Å^2
• 可自由旋转的化学键: 4