5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 727132
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(CN(Cc2cc3c(CN(C3)C)cc2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(C2)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H29N5O/c1-25(12-16-5-6-18-14-26(2)15-19(18)8-16)13-17-9-22-21(23-10-17)24-11-20-4-3-7-27-20/h5-6,8-10,20H,3-4,7,11-15H2,1-2H3,(H,22,23,24)
• InChIKey: FBQNBYHTHVCUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9805815
• LogD (pH = 7.4): 1.1563604
• Log P: 1.9783826
• 摩尔折射率: 111.3694 cm^3
• 极化性: 41.806217 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.82
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7