N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 689489
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c(nccc1c1cnccc1)NCC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H18N4O/c1-2-6-16-14(4-1)8-11-24-18(16)13-22-19-21-10-7-17(23-19)15-5-3-9-20-12-15/h1-7,9-10,12,18H,8,11,13H2,(H,21,22,23)
• InChIKey: KNUVQWNUPFCSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.395195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7673314
• LogD (pH = 7.4): 2.7935126
• Log P: 2.7938561
• 摩尔折射率: 94.1053 cm^3
• 极化性: 36.594505 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.57
• LOG S: -3.91
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4