N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 476860
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(c2c(nc1N)CNCC2)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Nc1nc(NC[C@H]2CCc3c(O2)cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C17H21N5O/c18-17-21-14-10-19-8-7-13(14)16(22-17)20-9-12-6-5-11-3-1-2-4-15(11)23-12/h1-4,12,19H,5-10H2,(H3,18,20,21,22)/t12-/m1/s1
• InChIKey: ATYALDLJGCMOLJ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.337309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5099457
• LogD (pH = 7.4): 1.2180905
• Log P: 1.8348143
• 摩尔折射率: 92.0444 cm^3
• 极化性: 33.886864 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -2.28
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3