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

• ChemBase编号: 744856
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC1(OCCC1)C
• Canonical SMILES: CC1(CCCO1)CNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-19(7-2-12-25-19)13-22-18-15-5-10-21-11-6-16(15)23-17(24-18)14-3-8-20-9-4-14/h3-4,8-9,21H,2,5-7,10-13H2,1H3,(H,22,23,24)
• InChIKey: YHSWIPWCBHYJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyloxolan-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2-methyloxolan-2-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(2-methyltetrahydrofuran-2-yl)methyl]-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: 19.18976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5725139
• LogD (pH = 7.4): -0.3875298
• Log P: 1.7247449
• 摩尔折射率: 110.1115 cm^3
• 极化性: 38.072395 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 2.08
• LOG S: -2.44
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4